1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid

C12H21N3O4 — CID 113405670

IUPAC1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-8(2)5-13-10(16)6-14-12(19)15-4-3-9(7-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyQQFUBXOGKYJTBL-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.13
Rot. Bonds5

About 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 113405670) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID113405670
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CNC(=O)CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H21N3O4/c1-8(2)5-13-10(16)6-14-12(19)15-4-3-9(7-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18)
InChIKeyQQFUBXOGKYJTBL-UHFFFAOYSA-N
XLogP-0.13
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
1-(2-phenylsulfanylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122004198
1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63032946
(3R)-1-(2-methylpropoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 94917653
1-(2-piperidin-1-ylethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 55149905
(3S)-1-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]piperidine-3-carboxylic acid
CID 102907206
1-[[2-(cyclopropylamino)-2-oxoethyl]carbamoyl]piperidine-3-carboxylic acid
CID 43568585
1-[2-(2-methylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103869483
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 113405670) is 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid is CC(C)CNC(=O)CNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QQFUBXOGKYJTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-8(2)5-13-10(16)6-14-12(19)15-4-3-9(7-15)11(17)18/h8-9H,3-7H2,1-2H3,(H,13,16)(H,14,19)(H,17,18).
What are the key properties of 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of -0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methylpropylamino)-2-oxoethyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 113405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).