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

C11H19N3O4 — CID 98539691

IUPAC(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-3-12-9(15)4-13-11(18)14-5-7(2)8(6-14)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,15)(H,13,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyOZSOYXRRZQJWFG-HTQZYQBOSA-N
MW257.29 g/mol
LogP-0.52
Rot. Bonds4

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

(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98539691) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98539691
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCNC(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C11H19N3O4/c1-3-12-9(15)4-13-11(18)14-5-7(2)8(6-14)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,15)(H,13,18)(H,16,17)/t7-,8-/m1/s1
InChIKeyOZSOYXRRZQJWFG-HTQZYQBOSA-N
XLogP-0.52
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methoxy-2-oxoethyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719869
(3S,4S)-1-[[2-[ethyl(methyl)amino]-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114133908
1-(2-aminoethylcarbamoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63720942
3-methyl-1-[[2-(methylamino)-2-oxoethyl]carbamoyl]piperidine-4-carboxylic acid
CID 114278565
4-methyl-1-[(1-propylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114101481
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-[di(propan-2-yl)amino]ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720392
4-methyl-1-(2-phenylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63721294
4-methyl-1-(3-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63720250
4-methyl-1-(2-thiomorpholin-4-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106326432
(3S,4S)-1-[2-(2,2-difluoroethoxy)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114128611

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 98539691) is (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CCNC(=O)CNC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OZSOYXRRZQJWFG-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-3-12-9(15)4-13-11(18)14-5-7(2)8(6-14)10(16)17/h7-8H,3-6H2,1-2H3,(H,12,15)(H,13,18)(H,16,17)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of -0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98539691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).