(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H16ClNO2 — CID 124677629

IUPAC(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-9(10-2-4-12(14)5-3-10)15-7-6-11(8-15)13(16)17/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyUBRAIHYXQBCAKU-GXSJLCMTSA-N
MW253.73 g/mol
LogP2.81
Rot. Bonds3

About (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 124677629) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID124677629
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C13H16ClNO2/c1-9(10-2-4-12(14)5-3-10)15-7-6-11(8-15)13(16)17/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11+/m0/s1
InChIKeyUBRAIHYXQBCAKU-GXSJLCMTSA-N
XLogP2.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
CID 59451855
1-[1-(4-ethoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066703
(3S)-1-[(1S)-2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 51698188
1-[bis(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
CID 4588765
1-[1-(3-methylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066608
(3R)-1-[(1S)-1-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124677617
ethyl 1-[1-(4-chlorophenyl)ethyl]piperidine-4-carboxylate
CID 60561773
(3S)-1-[(1R)-1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 124512163
1-[1-(4-hydroxy-3-methoxyphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066376
cyclopropyl-[1-(1-phenylethyl)pyrrolidin-3-yl]methanone
CID 22633923
1-[1-(2-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65066425
(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 125147860

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 124677629) is (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid is C[C@@H](c1ccc(Cl)cc1)N1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UBRAIHYXQBCAKU-GXSJLCMTSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9(10-2-4-12(14)5-3-10)15-7-6-11(8-15)13(16)17/h2-5,9,11H,6-8H2,1H3,(H,16,17)/t9-,11+/m0/s1.
What are the key properties of (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 253.73 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124677629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).