ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride

C61H81Cl3N6O14 — CID 158356200

IUPACethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride
SMILESC.C=C.C=C=C.CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)O)C1.Cl.Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4.C5H10N2O2.C3H4.C2H4.CH4.2ClH/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;8-5(9)4-3-6-1-2-7-4;1-3-2;1-2;;;/h4-11,20-21H,12-15H2,1-3H3,(H,28,29);1-8,14H,9H2;7,11H,4-6H2,1-3H3,(H,13,14);4,6-7H,1-3H2,(H,8,9);1-2H2;1-2H2;1H4;2*1H/t21-;;7-;4-;;;;;/m0.00...../s1
InChIKeyRAWKBNVJGDSVOK-NNQBKFRKSA-N
MW1228.71 g/mol
LogP10.27
Rot. Bonds7

About ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride

ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride (PubChem CID 158356200) has the molecular formula C61H81Cl3N6O14 and a molecular weight of 1228.71 g/mol. Its IUPAC name is ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride.

Molecular Properties

Compound Nameethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride
PubChem CID158356200
Molecular FormulaC61H81Cl3N6O14
Molecular Weight1228.71 g/mol
Exact Mass1226.49
IUPAC Nameethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride
SMILESC.C=C.C=C=C.CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)O)C1.Cl.Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(O)[C@@H]1CNCCN1
InChIInChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4.C5H10N2O2.C3H4.C2H4.CH4.2ClH/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;8-5(9)4-3-6-1-2-7-4;1-3-2;1-2;;;/h4-11,20-21H,12-15H2,1-3H3,(H,28,29);1-8,14H,9H2;7,11H,4-6H2,1-3H3,(H,13,14);4,6-7H,1-3H2,(H,8,9);1-2H2;1-2H2;1H4;2*1H/t21-;;7-;4-;;;;;/m0.00...../s1
InChIKeyRAWKBNVJGDSVOK-NNQBKFRKSA-N
XLogP10.27
TPSA262.91 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001228.71
LogP ≤ 510.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid
CID 159524405
3-(9H-fluoren-9-ylmethoxycarbonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-4-carboxylic acid
CID 17040140
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 19767634
(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid
CID 45073932
1-(9H-fluoren-9-ylmethoxycarbonyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazolidine-2-carboxylic acid
CID 2756149
(3R,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyrrolidine-3-carboxylic acid
CID 154726860
(3R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 59904204
1,4-bis(9H-fluoren-9-ylmethoxycarbonyl)piperazine-2-carboxylate
CID 170993544
(2S,4R)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazine-1-carbonyl]amino]pyrrolidine-2-carboxylic acid
CID 169025254
8-(9H-fluoren-9-ylmethoxycarbonyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 154776246
1-(cyclohexylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 42609004

Frequently Asked Questions

What is the IUPAC name of ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride?
The IUPAC name of ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride (CID 158356200) is ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride.
What is the SMILES notation for ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride?
The canonical SMILES for ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride is C.C=C.C=C=C.CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1.CC(C)(C)OC(=O)N1CCN[C@H](C(=O)O)C1.Cl.Cl.O=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(O)[C@@H]1CNCCN1.
What is the InChIKey of ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride?
The InChIKey is RAWKBNVJGDSVOK-NNQBKFRKSA-N. The full InChI is InChI=1S/C25H28N2O6.C15H11ClO2.C10H18N2O4.C5H10N2O2.C3H4.C2H4.CH4.2ClH/c1-25(2,3)33-23(30)26-12-13-27(21(14-26)22(28)29)24(31)32-15-20-18-10-6-4-8-16(18)17-9-5-7-11-19(17)20;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14;1-10(2,3)16-9(15)12-5-4-11-7(6-12)8(13)14;8-5(9)4-3-6-1-2-7-4;1-3-2;1-2;;;/h4-11,20-21H,12-15H2,1-3H3,(H,28,29);1-8,14H,9H2;7,11H,4-6H2,1-3H3,(H,13,14);4,6-7H,1-3H2,(H,8,9);1-2H2;1-2H2;1H4;2*1H/t21-;;7-;4-;;;;;/m0.00...../s1.
What are the key properties of ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride?
ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride has a molecular weight of 1228.71 g/mol, XLogP of 10.27, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;9H-fluoren-9-ylmethyl carbonochloridate;methane;(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;(2S)-piperazine-2-carboxylic acid;propa-1,2-diene;dihydrochloride is sourced from PubChem (CID 158356200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).