(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid

C20H24N2O5 — CID 120980235

IUPAC(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1)C1CCCO1
InChIInChI=1S/C20H24N2O5/c23-18(17-5-2-8-27-17)21-14-4-1-3-13(9-14)19(24)22-10-15(12-6-7-12)16(11-22)20(25)26/h1,3-4,9,12,15-17H,2,5-8,10-11H2,(H,21,23)(H,25,26)/t15-,16+,17?/m1/s1
InChIKeyVFMBPHHEQIBESD-GARXDOFDSA-N
MW372.42 g/mol
LogP1.99
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120980235) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120980235
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1)C1CCCO1
InChIInChI=1S/C20H24N2O5/c23-18(17-5-2-8-27-17)21-14-4-1-3-13(9-14)19(24)22-10-15(12-6-7-12)16(11-22)20(25)26/h1,3-4,9,12,15-17H,2,5-8,10-11H2,(H,21,23)(H,25,26)/t15-,16+,17?/m1/s1
InChIKeyVFMBPHHEQIBESD-GARXDOFDSA-N
XLogP1.99
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 119403640
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide;hydrochloride
CID 119403639
(2S)-N-[3-[(3S)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 124814920
(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 52514050
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
(2S)-N-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 32678870
N-[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 42949468
N-[3-[3-(trifluoromethyl)piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46419124
N-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 46559932
N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 45179359
(2R)-N-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 95775139

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid (CID 120980235) is (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid is O=C(Nc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1)C1CCCO1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VFMBPHHEQIBESD-GARXDOFDSA-N. The full InChI is InChI=1S/C20H24N2O5/c23-18(17-5-2-8-27-17)21-14-4-1-3-13(9-14)19(24)22-10-15(12-6-7-12)16(11-22)20(25)26/h1,3-4,9,12,15-17H,2,5-8,10-11H2,(H,21,23)(H,25,26)/t15-,16+,17?/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120980235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).