(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

C17H19NO4 — CID 167804813

IUPAC(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@]23C[C@@H](O)[C@H]2C3)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO4/c19-14-7-17(6-13(14)17)16(22)18-8-11(12(9-18)15(20)21)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2,(H,20,21)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyOAUODMBEPZFDES-QFRSUPTLSA-N
MW301.34 g/mol
LogP1.08
Rot. Bonds3

About (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 167804813) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID167804813
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)[C@]23C[C@@H](O)[C@H]2C3)C[C@@H]1c1ccccc1
InChIInChI=1S/C17H19NO4/c19-14-7-17(6-13(14)17)16(22)18-8-11(12(9-18)15(20)21)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2,(H,20,21)/t11-,12+,13-,14-,17-/m1/s1
InChIKeyOAUODMBEPZFDES-QFRSUPTLSA-N
XLogP1.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-phenyl-1-(pyrimidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 167966048
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3S,4R)-1,4-diphenylpyrrolidine-3-carboxylic acid
CID 162471093
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70736183
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
(3S,4R)-1-[2-(5,5-difluoroazepan-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 155957465
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
(1R,3S,4R)-3-phenylbicyclo[2.1.0]pentane-1-carboxylic acid
CID 170898169
(3S,4R)-4-phenyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70762017

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 167804813) is (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)[C@]23C[C@@H](O)[C@H]2C3)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is OAUODMBEPZFDES-QFRSUPTLSA-N. The full InChI is InChI=1S/C17H19NO4/c19-14-7-17(6-13(14)17)16(22)18-8-11(12(9-18)15(20)21)10-4-2-1-3-5-10/h1-5,11-14,19H,6-9H2,(H,20,21)/t11-,12+,13-,14-,17-/m1/s1.
What are the key properties of (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(1R,3R,4S)-3-hydroxybicyclo[2.1.0]pentane-1-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167804813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).