(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C16H20N2O2 — CID 72914358

IUPAC(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)14-9-18(10-15(14)16(19)20)8-13-6-4-3-5-12(13)7-17/h3-6,11,14-15H,8-10H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyZYODYPGBKDBTMC-LSDHHAIUSA-N
MW272.35 g/mol
LogP2.35
Rot. Bonds4

About (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72914358) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72914358
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-11(2)14-9-18(10-15(14)16(19)20)8-13-6-4-3-5-12(13)7-17/h3-6,11,14-15H,8-10H2,1-2H3,(H,19,20)/t14-,15+/m0/s1
InChIKeyZYODYPGBKDBTMC-LSDHHAIUSA-N
XLogP2.35
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzylpyrrolidine-3-carboxylic acid hydrochloride
CID 45075101
rac-(3R,4R)-1-benzyl-4-propylpyrrolidine-3-carboxylic acid
CID 124834399
2-{[(3R*,4R*)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}benzonitrile
CID 70776951
(3S*,4S*)-1-{3-[benzyl(ethyl)amino]-3-oxopropyl}-4-cyclopropyl-3-pyrrolidinecarboxylic acid
CID 72924613
(3S*,4S*)-1-(N-benzyl-N-methylglycyl)-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72929486
1-Benzyl-4-[(cyanomethyl)(methyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 110203785
(3S*,4R*)-1-(4-cyanobenzyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 133134347
1-[(3-Fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719654
1-Benzyl-5-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 67033702
1-Benzyl-4-(fluoromethyl)pyrrolidine-3-carboxylic acid
CID 67126631

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72914358) is (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(Cc2ccccc2C#N)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZYODYPGBKDBTMC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)14-9-18(10-15(14)16(19)20)8-13-6-4-3-5-12(13)7-17/h3-6,11,14-15H,8-10H2,1-2H3,(H,19,20)/t14-,15+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72914358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).