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

C15H22N2O5 — CID 130434348

IUPAC6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](O)C3)C(C)C12
InChIInChI=1S/C15H22N2O5/c1-7-10(6-16-4-3-9(19)5-16)13(15(21)22)17-12(7)11(8(2)18)14(17)20/h7-9,11-12,18-19H,3-6H2,1-2H3,(H,21,22)/t7?,8?,9-,11?,12?/m1/s1
InChIKeySRALGKPMUXKYKP-WNMKMJAUSA-N
MW310.35 g/mol
LogP-0.75
Rot. Bonds4

About 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

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 (PubChem CID 130434348) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID130434348
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name6-(1-hydroxyethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](O)C3)C(C)C12
InChIInChI=1S/C15H22N2O5/c1-7-10(6-16-4-3-9(19)5-16)13(15(21)22)17-12(7)11(8(2)18)14(17)20/h7-9,11-12,18-19H,3-6H2,1-2H3,(H,21,22)/t7?,8?,9-,11?,12?/m1/s1
InChIKeySRALGKPMUXKYKP-WNMKMJAUSA-N
XLogP-0.75
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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
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
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-3-[[(3S)-3-(methylsulfonylcarbamoyl)pyrrolidin-1-yl]methyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 54767857
(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]-3-(hydroxymethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14084577
(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
(4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3R)-1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 147125320
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)C1C(=O)N2C(C(=O)O)=C(CN3CC[C@@H](O)C3)C(C)C12.
What is the InChIKey of 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?
The InChIKey is SRALGKPMUXKYKP-WNMKMJAUSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-7-10(6-16-4-3-9(19)5-16)13(15(21)22)17-12(7)11(8(2)18)14(17)20/h7-9,11-12,18-19H,3-6H2,1-2H3,(H,21,22)/t7?,8?,9-,11?,12?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 310.35 g/mol, XLogP of -0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130434348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).