6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H18N2O5 — CID 21059813

IUPAC6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)c1
InChIInChI=1S/C17H18N2O5/c1-8(20)13-12-7-11(14(17(23)24)19(12)16(13)22)9-4-3-5-10(6-9)15(21)18-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyLDIYCCSVHJTUJB-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.45
Rot. Bonds4

About 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 21059813) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID21059813
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)c1
InChIInChI=1S/C17H18N2O5/c1-8(20)13-12-7-11(14(17(23)24)19(12)16(13)22)9-4-3-5-10(6-9)15(21)18-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyLDIYCCSVHJTUJB-UHFFFAOYSA-N
XLogP0.45
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;(5R,6S)-3-(3-carbamothioylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;hydride
CID 173188507
sodium (5R,6S)-3-[3-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23672432
(5R,6S)-3-[3-(2-amino-2-oxoethoxy)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844568
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(pyridin-4-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844177
(5R,6S)-3-[4-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11646311
prop-2-enyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58714171
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-[2-oxo-2-(thiophen-2-ylamino)ethyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844515
sodium (5R,6R)-6-[(1R)-1-hydroxyethyl]-3-[3-(methylcarbamoyloxy)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23686362
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[3-(thiophen-2-ylcarbamoyloxy)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844719
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844823
(5S,6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-(2-oxo-1,3-dihydroindol-5-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11631269
6-(1-hydroxyethyl)-3-[4-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059822

Frequently Asked Questions

What is the IUPAC name of 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 21059813) is 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CNC(=O)c1cccc(C2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)c1.
What is the InChIKey of 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is LDIYCCSVHJTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-8(20)13-12-7-11(14(17(23)24)19(12)16(13)22)9-4-3-5-10(6-9)15(21)18-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,21)(H,23,24).
What are the key properties of 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 21059813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).