(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

C14H19N3O4 — CID 15117384

IUPAC(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
SMILES[H]/N=C/N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C14H19N3O4/c1-7(18)11-10-4-9(8-2-3-16(5-8)6-15)12(14(20)21)17(10)13(11)19/h6-8,10-11,15,18H,2-5H2,1H3,(H,20,21)/b15-6+/t7-,8-,10-,11-/m1/s1
InChIKeyPKSJDWJCOQFRRC-UTYUUBFVSA-N
MW293.32 g/mol
LogP-0.13
Rot. Bonds4

About (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

(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 (PubChem CID 15117384) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15117384
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(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
SMILES[H]/N=C/N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1
InChIInChI=1S/C14H19N3O4/c1-7(18)11-10-4-9(8-2-3-16(5-8)6-15)12(14(20)21)17(10)13(11)19/h6-8,10-11,15,18H,2-5H2,1H3,(H,20,21)/b15-6+/t7-,8-,10-,11-/m1/s1
InChIKeyPKSJDWJCOQFRRC-UTYUUBFVSA-N
XLogP-0.13
TPSA104.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-[(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)-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
(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]-7-oxo-3-sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22844212
(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]-3-(6-iminohexylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 126702796
(5R,6S)-3-acetamido-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329114
3-(aminomethoxymethyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54543764
bis(prop-2-enyl) 4-[(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-2-prop-2-enoxycarbonyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]pyrazolidine-1,2-dicarboxylate
CID 15117420

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/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)-6-[(1R)-1-hydroxyethyl]-3-[(3S)-1-methanimidoylpyrrolidin-3-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PKSJDWJCOQFRRC-UTYUUBFVSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-7(18)11-10-4-9(8-2-3-16(5-8)6-15)12(14(20)21)17(10)13(11)19/h6-8,10-11,15,18H,2-5H2,1H3,(H,20,21)/b15-6+/t7-,8-,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 293.32 g/mol, XLogP of -0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15117384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).