(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H23N3O5 — CID 54767854

IUPAC(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](C(N)=O)C3)[C@H](C)C12
InChIInChI=1S/C16H23N3O5/c1-7-10(6-18-4-3-9(5-18)14(17)21)13(16(23)24)19-12(7)11(8(2)20)15(19)22/h7-9,11-12,20H,3-6H2,1-2H3,(H2,17,21)(H,23,24)/t7-,8+,9+,11?,12?/m0/s1
InChIKeyFJIVOEGQIVYACU-LATCXPRRSA-N
MW337.38 g/mol
LogP-1.01
Rot. Bonds5

About (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 54767854) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID54767854
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](C(N)=O)C3)[C@H](C)C12
InChIInChI=1S/C16H23N3O5/c1-7-10(6-18-4-3-9(5-18)14(17)21)13(16(23)24)19-12(7)11(8(2)20)15(19)22/h7-9,11-12,20H,3-6H2,1-2H3,(H2,17,21)(H,23,24)/t7-,8+,9+,11?,12?/m0/s1
InChIKeyFJIVOEGQIVYACU-LATCXPRRSA-N
XLogP-1.01
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-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 (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 54767854) is (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](C(N)=O)C3)[C@H](C)C12.
What is the InChIKey of (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is FJIVOEGQIVYACU-LATCXPRRSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-7-10(6-18-4-3-9(5-18)14(17)21)13(16(23)24)19-12(7)11(8(2)20)15(19)22/h7-9,11-12,20H,3-6H2,1-2H3,(H2,17,21)(H,23,24)/t7-,8+,9+,11?,12?/m0/s1.
What are the key properties of (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of -1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[(3R)-3-carbamoylpyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 54767854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).