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

C16H22N2O4 — CID 10086476

IUPAC(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C16H22N2O4/c1-8(6-10-4-3-5-17-10)11-7-12-13(9(2)19)15(20)18(12)14(11)16(21)22/h6,9-10,12-13,17,19H,3-5,7H2,1-2H3,(H,21,22)/b8-6+/t9-,10+,12-,13-/m1/s1
InChIKeyKBVUDVCCWHVIAI-WRPZMCFTSA-N
MW306.36 g/mol
LogP0.63
Rot. Bonds4

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

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 10086476) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID10086476
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1
InChIInChI=1S/C16H22N2O4/c1-8(6-10-4-3-5-17-10)11-7-12-13(9(2)19)15(20)18(12)14(11)16(21)22/h6,9-10,12-13,17,19H,3-5,7H2,1-2H3,(H,21,22)/b8-6+/t9-,10+,12-,13-/m1/s1
InChIKeyKBVUDVCCWHVIAI-WRPZMCFTSA-N
XLogP0.63
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 10086476) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1.
What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is KBVUDVCCWHVIAI-WRPZMCFTSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-8(6-10-4-3-5-17-10)11-7-12-13(9(2)19)15(20)18(12)14(11)16(21)22/h6,9-10,12-13,17,19H,3-5,7H2,1-2H3,(H,21,22)/b8-6+/t9-,10+,12-,13-/m1/s1.
What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 306.36 g/mol, XLogP of 0.63, 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]-7-oxo-3-[(E)-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 10086476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).