4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C18H22N2O4 — CID 53398271

IUPAC4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2C#N)CC1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-12(9-15(20)16(21)22)8-13-6-4-5-7-14(13)10-19/h4-7,12,15H,8-9,11H2,1-3H3,(H,21,22)
InChIKeyGFZOTUBESVHWEI-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.81
Rot. Bonds3

About 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 53398271) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID53398271
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2C#N)CC1C(=O)O
InChIInChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-12(9-15(20)16(21)22)8-13-6-4-5-7-14(13)10-19/h4-7,12,15H,8-9,11H2,1-3H3,(H,21,22)
InChIKeyGFZOTUBESVHWEI-UHFFFAOYSA-N
XLogP2.81
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2S)-4-(2,3-dihydro-1-benzofuran-4-ylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163549
(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885503
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2762044
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398310
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 53398271) is 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cc2ccccc2C#N)CC1C(=O)O.
What is the InChIKey of 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GFZOTUBESVHWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-18(2,3)24-17(23)20-11-12(9-15(20)16(21)22)8-13-6-4-5-7-14(13)10-19/h4-7,12,15H,8-9,11H2,1-3H3,(H,21,22).
What are the key properties of 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53398271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).