1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H25N3O3 — CID 106983750

IUPAC1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCNCCCNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-10(2)13(11(17)18)5-8-16(9-13)12(19)15-7-4-6-14-3/h10,14H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRONPESKJARQNQB-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.74
Rot. Bonds6

About 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106983750) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106983750
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCNCCCNC(=O)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C13H25N3O3/c1-10(2)13(11(17)18)5-8-16(9-13)12(19)15-7-4-6-14-3/h10,14H,4-9H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyRONPESKJARQNQB-UHFFFAOYSA-N
XLogP0.74
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5-amino-5-oxopentyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106239010
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983904
1-[3-(methylamino)propylcarbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149331
1-(cyclohexylmethylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983688
1-[2-(furan-2-yl)ethylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983782
1-[(1-methylpiperidin-4-yl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983691
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
1-[(3-methylthiophen-2-yl)methylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983964
1-(cyclopent-3-en-1-ylcarbamoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984032
1-[2-(tert-butylamino)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981561
1-[(4-hydroxycyclohexyl)carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106983643
1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984113

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106983750) is 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CNCCCNC(=O)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is RONPESKJARQNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-10(2)13(11(17)18)5-8-16(9-13)12(19)15-7-4-6-14-3/h10,14H,4-9H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propylcarbamoyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106983750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).