(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid

C15H15NO4 — CID 153298928

IUPAC(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
SMILESO=C(O)[C@@H]1CC2=C(C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15NO4/c17-14(18)13-7-11-6-12(11)8-16(13)15(19)20-9-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,17,18)/t13-/m0/s1
InChIKeyLOEHNVDMQBLSDH-ZDUSSCGKSA-N
MW273.29 g/mol
LogP2.18
Rot. Bonds3

About (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid

(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid (PubChem CID 153298928) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
PubChem CID153298928
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid
SMILESO=C(O)[C@@H]1CC2=C(C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C15H15NO4/c17-14(18)13-7-11-6-12(11)8-16(13)15(19)20-9-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,17,18)/t13-/m0/s1
InChIKeyLOEHNVDMQBLSDH-ZDUSSCGKSA-N
XLogP2.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
CID 70546433
(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carboxylic acid
CID 688328
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(3S)-7-nitro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 10570231
4-oxo-1-phenylmethoxycarbonylazetidine-2-carboxylic acid
CID 71382493
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid
CID 165453930
(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 10108536
benzyl (3R)-3-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 40548466
(2S)-4-hydroxy-4-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 12941212

Frequently Asked Questions

What is the IUPAC name of (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid?
The IUPAC name of (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid (CID 153298928) is (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid.
What is the SMILES notation for (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid?
The canonical SMILES for (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid is O=C(O)[C@@H]1CC2=C(C2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid?
The InChIKey is LOEHNVDMQBLSDH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15NO4/c17-14(18)13-7-11-6-12(11)8-16(13)15(19)20-9-10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,17,18)/t13-/m0/s1.
What are the key properties of (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid?
(4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-phenylmethoxycarbonyl-3-azabicyclo[4.1.0]hept-1(6)-ene-4-carboxylic acid is sourced from PubChem (CID 153298928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).