(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid

C18H23NO4 — CID 120979234

IUPAC(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H23NO4/c1-11(2)23-16-6-4-3-5-13(16)17(20)19-9-14(12-7-8-12)15(10-19)18(21)22/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyILTJDDJLDFHCQP-CABCVRRESA-N
MW317.38 g/mol
LogP2.66
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979234) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120979234
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1ccccc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C18H23NO4/c1-11(2)23-16-6-4-3-5-13(16)17(20)19-9-14(12-7-8-12)15(10-19)18(21)22/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,21,22)/t14-,15+/m1/s1
InChIKeyILTJDDJLDFHCQP-CABCVRRESA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795
(3S,4S)-1-[2-(difluoromethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950950
[(3S)-3-methoxypiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 95352949
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120742441
(3R,4R)-4-cyclopropyl-1-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]pyrrolidine-3-carboxylic acid
CID 120978075
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-(2-phenoxyphenyl)methanone
CID 133118283
(3R,4R)-4-cyclopropyl-1-[2-(thiophen-2-ylmethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978747
(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978923

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid (CID 120979234) is (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid is CC(C)Oc1ccccc1C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ILTJDDJLDFHCQP-CABCVRRESA-N. The full InChI is InChI=1S/C18H23NO4/c1-11(2)23-16-6-4-3-5-13(16)17(20)19-9-14(12-7-8-12)15(10-19)18(21)22/h3-6,11-12,14-15H,7-10H2,1-2H3,(H,21,22)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.66, 5 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-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).