(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid

C15H20ClNO2 — CID 122120861

IUPAC(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CCCc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H20ClNO2/c1-11-9-17(10-14(11)15(18)19)8-2-3-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyNIENXOSTESUFDV-BXUZGUMPSA-N
MW281.78 g/mol
LogP2.93
Rot. Bonds5

About (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122120861) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122120861
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(CCCc2ccc(Cl)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H20ClNO2/c1-11-9-17(10-14(11)15(18)19)8-2-3-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,18,19)/t11-,14-/m1/s1
InChIKeyNIENXOSTESUFDV-BXUZGUMPSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 81155927
(3S,4S)-1-[2-(2-chloro-6-fluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120766
4-methyl-1-(4-methylsulfanylbutyl)pyrrolidine-3-carboxylic acid
CID 103090440
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086271
4-[4-(4-chlorophenyl)butyl]piperazine-1-carboxylic acid
CID 69457869
4-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 103004815
(3S,4S)-1-[3-(2,6-dimethylphenoxy)propyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120781
(3S,5S)-1-[3-[3-(4-chlorophenyl)propoxy]propyl]-3,5-dimethylpiperidine
CID 66702546
(3S,4S)-1-[2-[2-(4-chlorophenoxy)ethylamino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120902
1-[4-(dimethylamino)-4-oxobutyl]-4-methylpyrrolidine-3-carboxylic acid
CID 55226118
(3R)-1-[3-(4-chlorophenyl)propyl]-N-methylpyrrolidin-3-amine
CID 58688933
1-[2-(4-bromophenyl)sulfonylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720539

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122120861) is (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(CCCc2ccc(Cl)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NIENXOSTESUFDV-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-9-17(10-14(11)15(18)19)8-2-3-12-4-6-13(16)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,18,19)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-chlorophenyl)propyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122120861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).