(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C12H21N3O4 — CID 114133908

IUPAC(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN(C)C(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-4-14(3)10(16)5-13-12(19)15-6-8(2)9(7-15)11(17)18/h8-9H,4-7H2,1-3H3,(H,13,19)(H,17,18)/t8-,9-/m1/s1
InChIKeyNGMBCQCQTYGAJA-RKDXNWHRSA-N
MW271.32 g/mol
LogP-0.17
Rot. Bonds4

About (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114133908) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114133908
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCN(C)C(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-4-14(3)10(16)5-13-12(19)15-6-8(2)9(7-15)11(17)18/h8-9H,4-7H2,1-3H3,(H,13,19)(H,17,18)/t8-,9-/m1/s1
InChIKeyNGMBCQCQTYGAJA-RKDXNWHRSA-N
XLogP-0.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98539691
1-[(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719869
1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 114133807
4-methyl-1-[(1-propylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114101481
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720392
1-[2-[2-methoxyethyl(methyl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722005
4-methyl-1-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63720407
1-(2-cyclopentylethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63719557
1-[2-hydroxyethyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719728
1-[2-hydroxypropyl(methyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721507
(3S,4S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114085897

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114133908) is (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCN(C)C(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NGMBCQCQTYGAJA-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-4-14(3)10(16)5-13-12(19)15-6-8(2)9(7-15)11(17)18/h8-9H,4-7H2,1-3H3,(H,13,19)(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114133908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).