methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate

C20H32N2O5 — CID 58741984

IUPACmethyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
SMILESC=CC[C@H]1CCC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-7-10-14-12-9-13-16(18(24)26-6)22(14)17(23)15(11-8-2)21-19(25)27-20(3,4)5/h7-8,14-16H,1-2,9-13H2,3-6H3,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyWSTZGUKICCXMGH-JYJNAYRXSA-N
MW380.49 g/mol
LogP2.95
Rot. Bonds7

About methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate

methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate (PubChem CID 58741984) has the molecular formula C20H32N2O5 and a molecular weight of 380.49 g/mol. Its IUPAC name is methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
PubChem CID58741984
Molecular FormulaC20H32N2O5
Molecular Weight380.49 g/mol
Exact Mass380.23
IUPAC Namemethyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate
SMILESC=CC[C@H]1CCC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O5/c1-7-10-14-12-9-13-16(18(24)26-6)22(14)17(23)15(11-8-2)21-19(25)27-20(3,4)5/h7-8,14-16H,1-2,9-13H2,3-6H3,(H,21,25)/t14-,15-,16-/m0/s1
InChIKeyWSTZGUKICCXMGH-JYJNAYRXSA-N
XLogP2.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,5S)-1-[(2S)-2-(methoxycarbonylamino)pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 89204717
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11178230
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
methyl N-[(2S)-1-[(2S,5S)-2-formyl-5-prop-2-enylpyrrolidin-1-yl]-1-oxopent-4-en-2-yl]carbamate
CID 88901883
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-(2-oxoethyl)pyrrolidine-2-carboxylate
CID 58159037
(2S,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-prop-2-enylpiperidine-2-carboxylic acid
CID 141291212
methyl (2S)-6-(methylperoxymethyl)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]piperidine-2-carboxylate
CID 59947197
methyl (2S)-1-[(2R)-3-[[(2R)-3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 53343835
methyl 1-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 73191266
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11426478
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate?
The IUPAC name of methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate (CID 58741984) is methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate is C=CC[C@H]1CCC[C@@H](C(=O)OC)N1C(=O)[C@H](CC=C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate?
The InChIKey is WSTZGUKICCXMGH-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H32N2O5/c1-7-10-14-12-9-13-16(18(24)26-6)22(14)17(23)15(11-8-2)21-19(25)27-20(3,4)5/h7-8,14-16H,1-2,9-13H2,3-6H3,(H,21,25)/t14-,15-,16-/m0/s1.
What are the key properties of methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate?
methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate has a molecular weight of 380.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]-6-prop-2-enylpiperidine-2-carboxylate is sourced from PubChem (CID 58741984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).