6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C22H32N2O8 — CID 140550607

IUPAC6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H32N2O8/c1-6-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-7-2)23-17(26)12-9-8-10-24(12)20(29)32-21(3,4)5/h6,12-16,25H,1,7-11H2,2-5H3,(H,23,26)/t12?,13-,14-,15-,16-,22?/m0/s1
InChIKeyYWDTYOVWNLJHEP-UCWHYVNUSA-N
MW452.50 g/mol
LogP1.12
Rot. Bonds6

About 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 140550607) has the molecular formula C22H32N2O8 and a molecular weight of 452.50 g/mol. Its IUPAC name is 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID140550607
Molecular FormulaC22H32N2O8
Molecular Weight452.50 g/mol
Exact Mass452.22
IUPAC Name6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESC=COC(=O)[C@H]1[C@H]2[C@@H]1C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O
InChIInChI=1S/C22H32N2O8/c1-6-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-7-2)23-17(26)12-9-8-10-24(12)20(29)32-21(3,4)5/h6,12-16,25H,1,7-11H2,2-5H3,(H,23,26)/t12?,13-,14-,15-,16-,22?/m0/s1
InChIKeyYWDTYOVWNLJHEP-UCWHYVNUSA-N
XLogP1.12
TPSA131.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712886
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59205464
6-O-ethenyl 2-O-ethyl (1R,2R,4R,5R,6R)-4-fluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 159918273
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
tert-butyl (2S)-2-[(1-ethoxy-3-methyl-1-oxopent-4-en-2-yl)carbamoyl]pyrrolidine-1-carboxylate;formaldehyde
CID 143680726
tert-butyl 2-[(4-ethoxycarbonylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110426719
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
tert-butyl N-[2-[2-[(1-carbamoyl-2-ethenylcyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 123250101
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884

Frequently Asked Questions

What is the IUPAC name of 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 140550607) is 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is C=COC(=O)[C@H]1[C@H]2[C@@H]1C(NC(=O)C1CCCN1C(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2O.
What is the InChIKey of 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is YWDTYOVWNLJHEP-UCWHYVNUSA-N. The full InChI is InChI=1S/C22H32N2O8/c1-6-30-18(27)15-14-13(25)11-22(16(14)15,19(28)31-7-2)23-17(26)12-9-8-10-24(12)20(29)32-21(3,4)5/h6,12-16,25H,1,7-11H2,2-5H3,(H,23,26)/t12?,13-,14-,15-,16-,22?/m0/s1.
What are the key properties of 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?
6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 452.50 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-ethenyl 2-O-ethyl (1S,4S,5R,6R)-4-hydroxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 140550607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).