(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid

C12H15NO2 — CID 131562941

IUPAC(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyYDQNTBQBTVUYIG-NSHDSACASA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds2

About (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 131562941) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
PubChem CID131562941
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyYDQNTBQBTVUYIG-NSHDSACASA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-(2-methylpyrimidin-5-yl)pyrrolidine-2-carboxylic acid
CID 112709125
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
CID 140640776
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
CID 43455233
(2R)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxylic acid
CID 118058322
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid (CID 131562941) is (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid is Cc1ccc(N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YDQNTBQBTVUYIG-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-4-6-10(7-5-9)13-8-2-3-11(13)12(14)15/h4-7,11H,2-3,8H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131562941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).