(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

C18H26N2O2 — CID 133110337

IUPAC(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C2CCN(C)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26N2O2/c1-13-5-3-4-6-15(13)16-11-20(12-17(16)18(21)22)14-7-9-19(2)10-8-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyIVTNLARKWPUDBV-SJORKVTESA-N
MW302.42 g/mol
LogP2.19
Rot. Bonds3

About (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 133110337) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID133110337
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@H]1CN(C2CCN(C)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H26N2O2/c1-13-5-3-4-6-15(13)16-11-20(12-17(16)18(21)22)14-7-9-19(2)10-8-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
InChIKeyIVTNLARKWPUDBV-SJORKVTESA-N
XLogP2.19
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-1-(1-acetylpiperidine-4-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70709412
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
4-methyl-1-(1-methylazepan-4-yl)pyrrolidine-3-carboxylic acid
CID 65073020
methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
CID 143099801
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 7145897
(3R,4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58248370
(4R)-4-(2-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 71164310
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70734554
(3S,4R)-1-(1-butanoylpiperidin-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 72859365
(3R,4S)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166790395
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid (CID 133110337) is (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@H]1CN(C2CCN(C)CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is IVTNLARKWPUDBV-SJORKVTESA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13-5-3-4-6-15(13)16-11-20(12-17(16)18(21)22)14-7-9-19(2)10-8-14/h3-6,14,16-17H,7-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133110337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).