(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C17H23NO3 — CID 70736921

IUPAC(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(CC2CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3/c1-21-16-8-3-2-7-13(16)14-10-18(9-12-5-4-6-12)11-15(14)17(19)20/h2-3,7-8,12,14-15H,4-6,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyRKXVQSYIEXIPMJ-LSDHHAIUSA-N
MW289.37 g/mol
LogP2.60
Rot. Bonds5

About (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70736921) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70736921
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(CC2CCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3/c1-21-16-8-3-2-7-13(16)14-10-18(9-12-5-4-6-12)11-15(14)17(19)20/h2-3,7-8,12,14-15H,4-6,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyRKXVQSYIEXIPMJ-LSDHHAIUSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70736921) is (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(CC2CCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RKXVQSYIEXIPMJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-21-16-8-3-2-7-13(16)14-10-18(9-12-5-4-6-12)11-15(14)17(19)20/h2-3,7-8,12,14-15H,4-6,9-11H2,1H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclobutylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70736921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).