(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H22N4O5 — CID 139640998

IUPAC(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\CNC=O)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C16H22N4O5/c1-8(22)13-11-4-10(14(16(24)25)20(11)15(13)23)9-2-3-19(6-9)12(17)5-18-7-21/h7-9,11,13,17,22H,2-6H2,1H3,(H,18,21)(H,24,25)/b17-12+/t8-,9-,11-,13-/m1/s1
InChIKeyJJBXIFHCYGHZPT-WZCPNEDASA-N
MW350.38 g/mol
LogP-1.02
Rot. Bonds6

About (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 139640998) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID139640998
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILES[H]/N=C(\CNC=O)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C16H22N4O5/c1-8(22)13-11-4-10(14(16(24)25)20(11)15(13)23)9-2-3-19(6-9)12(17)5-18-7-21/h7-9,11,13,17,22H,2-6H2,1H3,(H,18,21)(H,24,25)/b17-12+/t8-,9-,11-,13-/m1/s1
InChIKeyJJBXIFHCYGHZPT-WZCPNEDASA-N
XLogP-1.02
TPSA134.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-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

(5R,6S)-3-[(3S)-1-(2-hydroxyethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117469
(5R,6S)-3-[(3S)-1-(2-fluoroethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117466
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-[2-[(2-methoxyacetyl)amino]ethanimidoyl]pyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 139641023
(5R,6S)-3-[1-(3-amino-3-oxopropanimidoyl)azetidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117472
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-methanimidoylpyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 15117384
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(1-methanimidoylpyrrolidin-3-yl)methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67908384
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[1-[(2R)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56998789
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[(methoxycarbonylamino)methyl]-1,4,5,6-tetrahydropyrimidin-5-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57139758
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(6-iminohexylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126702796
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-methyl-1-prop-2-enoxycarbonylpyrrolidin-3-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67837541
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 139640998) is (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-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-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is [H]/N=C(\CNC=O)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1.
What is the InChIKey of (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is JJBXIFHCYGHZPT-WZCPNEDASA-N. The full InChI is InChI=1S/C16H22N4O5/c1-8(22)13-11-4-10(14(16(24)25)20(11)15(13)23)9-2-3-19(6-9)12(17)5-18-7-21/h7-9,11,13,17,22H,2-6H2,1H3,(H,18,21)(H,24,25)/b17-12+/t8-,9-,11-,13-/m1/s1.
What are the key properties of (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[(3S)-1-(2-formamidoethanimidoyl)pyrrolidin-3-yl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 139640998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).