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

C16H17N3O5 — CID 58844617

IUPAC(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC(N)=O)cc3)C[C@H]12
InChIInChI=1S/C16H17N3O5/c1-7(20)12-11-6-10(13(15(22)23)19(11)14(12)21)8-2-4-9(5-3-8)18-16(17)24/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)(H3,17,18,24)/t7-,11-,12-/m1/s1
InChIKeyXLROWICBGRBINA-NZXMKCKXSA-N
MW331.33 g/mol
LogP0.58
Rot. Bonds4

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

(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 58844617) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID58844617
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC(N)=O)cc3)C[C@H]12
InChIInChI=1S/C16H17N3O5/c1-7(20)12-11-6-10(13(15(22)23)19(11)14(12)21)8-2-4-9(5-3-8)18-16(17)24/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)(H3,17,18,24)/t7-,11-,12-/m1/s1
InChIKeyXLROWICBGRBINA-NZXMKCKXSA-N
XLogP0.58
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(4-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15985093
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrol-2-ylcarbamoylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844700
(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
(5R,6S)-3-[3-[(2-amino-2-oxoethyl)amino]phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844628
(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]-3-[4-[2-(methylamino)-2-oxoethoxy]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844612
sodium (5R,6S)-3-(4-carbamoylphenyl)-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23662246
(5R,6S)-3-[5-[(carbamoylamino)methyl]thiophen-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58844296
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
(5R,6S)-3-[3-(dimethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 58714233
6-(1-hydroxyethyl)-3-[3-(methylcarbamoyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 21059813

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 58844617) is (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(NC(N)=O)cc3)C[C@H]12.
What is the InChIKey of (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is XLROWICBGRBINA-NZXMKCKXSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-7(20)12-11-6-10(13(15(22)23)19(11)14(12)21)8-2-4-9(5-3-8)18-16(17)24/h2-5,7,11-12,20H,6H2,1H3,(H,22,23)(H3,17,18,24)/t7-,11-,12-/m1/s1.
What are the key properties of (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[4-(carbamoylamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 58844617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).