1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H19N3O3 — CID 122075851

IUPAC1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H19N3O3/c1-16(2,10-17)12-3-5-13(6-4-12)18-15(22)19-8-7-11(9-19)14(20)21/h3-6,11H,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLBJUIIUXHUKOTA-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.43
Rot. Bonds3

About 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122075851) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122075851
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C#N)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H19N3O3/c1-16(2,10-17)12-3-5-13(6-4-12)18-15(22)19-8-7-11(9-19)14(20)21/h3-6,11H,7-9H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLBJUIIUXHUKOTA-UHFFFAOYSA-N
XLogP2.43
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-cyanopropan-2-yl)phenyl]-4-[2-(methylamino)-2-oxoethyl]piperidine-1-carboxamide
CID 71982862
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
N-[4-(2-cyanopropan-2-yl)phenyl]-2-(4-methoxypiperidin-1-yl)-2-oxoacetamide
CID 87040040
1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122085523
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074333
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
1-[[4-(2,2-difluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086163

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122075851) is 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)(C#N)c1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LBJUIIUXHUKOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,10-17)12-3-5-13(6-4-12)18-15(22)19-8-7-11(9-19)14(20)21/h3-6,11H,7-9H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122075851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).