(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C17H18N2O6 — CID 58844823

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C17H18N2O6/c1-8(20)13-12-7-11(14(16(22)23)19(12)15(13)21)9-3-5-10(6-4-9)18-17(24)25-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,24)(H,22,23)/t8-,12-,13-/m1/s1
InChIKeyVSGQCQWKDNSSRW-BZHVJNSISA-N
MW346.34 g/mol
LogP1.27
Rot. Bonds4

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844823) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844823
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCOC(=O)Nc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1
InChIInChI=1S/C17H18N2O6/c1-8(20)13-12-7-11(14(16(22)23)19(12)15(13)21)9-3-5-10(6-4-9)18-17(24)25-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,24)(H,22,23)/t8-,12-,13-/m1/s1
InChIKeyVSGQCQWKDNSSRW-BZHVJNSISA-N
XLogP1.27
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (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) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is COC(=O)Nc1ccc(C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)cc1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VSGQCQWKDNSSRW-BZHVJNSISA-N. The full InChI is InChI=1S/C17H18N2O6/c1-8(20)13-12-7-11(14(16(22)23)19(12)15(13)21)9-3-5-10(6-4-9)18-17(24)25-2/h3-6,8,12-13,20H,7H2,1-2H3,(H,18,24)(H,22,23)/t8-,12-,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-(methoxycarbonylamino)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).