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

C15H22N2O4 — CID 130434513

IUPAC(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCC3)[C@H](C)[C@H]12
InChIInChI=1S/C15H22N2O4/c1-8-10(7-16-5-3-4-6-16)13(15(20)21)17-12(8)11(9(2)18)14(17)19/h8-9,11-12,18H,3-7H2,1-2H3,(H,20,21)/t8-,9+,11?,12+/m0/s1
InChIKeyZCZFZICUYHTTFB-LWNVYZOXSA-N
MW294.35 g/mol
LogP0.28
Rot. Bonds4

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

(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 130434513) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID130434513
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCC3)[C@H](C)[C@H]12
InChIInChI=1S/C15H22N2O4/c1-8-10(7-16-5-3-4-6-16)13(15(20)21)17-12(8)11(9(2)18)14(17)19/h8-9,11-12,18H,3-7H2,1-2H3,(H,20,21)/t8-,9+,11?,12+/m0/s1
InChIKeyZCZFZICUYHTTFB-LWNVYZOXSA-N
XLogP0.28
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434348
(4S)-6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434488
(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
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
3-[[(3S)-3-(dimethylcarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434361
(4S,5R)-3-[[(3S)-3-(diaminomethylidenecarbamoyl)pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70651330
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767857
3-[[(3S)-3-[(diaminomethylideneamino)methyl]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 130434362
(4S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[[(3S)-3-[[2-(sulfamoylamino)acetyl]amino]pyrrolidin-1-yl]methyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54768018
(4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(phenoxymethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 175783650
(4S)-3-[[3-[ethanimidoyl(ethylaminooxy)amino]pyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 118473739
(4S,5R,6S)-3-[[(3S,4R)-3-[2-(2-fluoro-4-hydroxy-3-methylphenyl)-2-oxoethyl]-4-hydroxypyrrolidin-1-yl]methyl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 161445717

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 130434513) is (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C(C(=O)O)=C(CN3CCCC3)[C@H](C)[C@H]12.
What is the InChIKey of (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is ZCZFZICUYHTTFB-LWNVYZOXSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-8-10(7-16-5-3-4-6-16)13(15(20)21)17-12(8)11(9(2)18)14(17)19/h8-9,11-12,18H,3-7H2,1-2H3,(H,20,21)/t8-,9+,11?,12+/m0/s1.
What are the key properties of (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-(pyrrolidin-1-ylmethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 130434513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).