3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H20N2O4 — CID 142240782

IUPAC3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1CN2C(C(=O)O)=C(c3ccc(CNC=O)cc3)CC12
InChIInChI=1S/C17H20N2O4/c1-10(21)14-8-19-15(14)6-13(16(19)17(22)23)12-4-2-11(3-5-12)7-18-9-20/h2-5,9-10,14-15,21H,6-8H2,1H3,(H,18,20)(H,22,23)
InChIKeyFQUBKFOOPWSWEQ-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.81
Rot. Bonds6

About 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 142240782) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID142240782
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1CN2C(C(=O)O)=C(c3ccc(CNC=O)cc3)CC12
InChIInChI=1S/C17H20N2O4/c1-10(21)14-8-19-15(14)6-13(16(19)17(22)23)12-4-2-11(3-5-12)7-18-9-20/h2-5,9-10,14-15,21H,6-8H2,1H3,(H,18,20)(H,22,23)
InChIKeyFQUBKFOOPWSWEQ-UHFFFAOYSA-N
XLogP0.81
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(methoxycarbonylamino)methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844517
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[[[2-oxo-2-(pyridin-3-ylamino)ethyl]amino]methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844693
N-[(4-phenylphenyl)methyl]formamide
CID 54112237
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844343
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844612
(5R,6S)-3-[4-[(3-carboxypyridin-1-ium-1-yl)methyl]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15097798
N-[[4-(hydroxymethyl)phenyl]methyl]formamide
CID 58613645
N-[[4-(2-propan-2-ylphenyl)phenyl]methyl]formamide
CID 143478664
2,3-dihydroxy-1-(2-phenylpyrrolidin-1-yl)butan-1-one;N-[[4-(3-pyridin-4-ylthiophen-2-yl)phenyl]methyl]formamide
CID 143154150
N-benzylformamide
CID 139060556
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 171072768
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019

Frequently Asked Questions

What is the IUPAC name of 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 142240782) is 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(O)C1CN2C(C(=O)O)=C(c3ccc(CNC=O)cc3)CC12.
What is the InChIKey of 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FQUBKFOOPWSWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10(21)14-8-19-15(14)6-13(16(19)17(22)23)12-4-2-11(3-5-12)7-18-9-20/h2-5,9-10,14-15,21H,6-8H2,1H3,(H,18,20)(H,22,23).
What are the key properties of 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(formamidomethyl)phenyl]-6-(1-hydroxyethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 142240782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).