(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

C14H19N3O3 — CID 61449819

IUPAC(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-16(10-11-5-7-15-8-6-11)14(20)17-9-3-4-12(17)13(18)19/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyRRAZPGJTEFOGTK-LBPRGKRZSA-N
MW277.32 g/mol
LogP1.57
Rot. Bonds4

About (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 61449819) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID61449819
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCCN(Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H19N3O3/c1-2-16(10-11-5-7-15-8-6-11)14(20)17-9-3-4-12(17)13(18)19/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)/t12-/m0/s1
InChIKeyRRAZPGJTEFOGTK-LBPRGKRZSA-N
XLogP1.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[benzyl(ethyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185364
1-acetyl-N-ethyl-N-(pyridin-4-ylmethyl)piperidine-2-carboxamide
CID 146086260
(2S)-1-[ethyl(propyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195285
3-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-(pyridin-4-ylmethyl)amino]propanoic acid
CID 167844457
N,N-diethyl-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 110871633
1-[ethyl(2-methylprop-2-enyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61184167
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
(2R)-N,N-diethyl-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxamide
CID 95196009
(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 61449819) is (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is CCN(Cc1ccncc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RRAZPGJTEFOGTK-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-16(10-11-5-7-15-8-6-11)14(20)17-9-3-4-12(17)13(18)19/h5-8,12H,2-4,9-10H2,1H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[ethyl(pyridin-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61449819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).