(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

C21H24N2O3 — CID 120978795

IUPAC(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-13-10-17(14(2)23(13)16-6-4-3-5-7-16)20(24)22-11-18(15-8-9-15)19(12-22)21(25)26/h3-7,10,15,18-19H,8-9,11-12H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyLPFUPAVUWDDUPI-MOPGFXCFSA-N
MW352.43 g/mol
LogP3.28
Rot. Bonds4

About (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978795) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID120978795
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H24N2O3/c1-13-10-17(14(2)23(13)16-6-4-3-5-7-16)20(24)22-11-18(15-8-9-15)19(12-22)21(25)26/h3-7,10,15,18-19H,8-9,11-12H2,1-2H3,(H,25,26)/t18-,19+/m1/s1
InChIKeyLPFUPAVUWDDUPI-MOPGFXCFSA-N
XLogP3.28
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 46798353
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
(2,5-dimethyl-1-phenylpyrrol-3-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110883810
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[3-(1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 56547140
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(2,5-dimethyl-1-phenylpyrrol-3-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429806
(2S)-4-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)morpholine-2-carboxamide
CID 94371459
(2R)-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370736
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 120978795) is (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c(C)n1-c1ccccc1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LPFUPAVUWDDUPI-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-13-10-17(14(2)23(13)16-6-4-3-5-7-16)20(24)22-11-18(15-8-9-15)19(12-22)21(25)26/h3-7,10,15,18-19H,8-9,11-12H2,1-2H3,(H,25,26)/t18-,19+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).