methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate

C15H25N3O4 — CID 73148466

IUPACmethyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(C)=O
InChIInChI=1S/C15H25N3O4/c1-10(19)18-9-8-12(13(18)14(20)22-2)17-15(21)16-11-6-4-3-5-7-11/h11-13H,3-9H2,1-2H3,(H2,16,17,21)
InChIKeyURIJQXDBGKWNCK-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.78
Rot. Bonds3

About methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate

methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate (PubChem CID 73148466) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate
PubChem CID73148466
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Namemethyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(C)=O
InChIInChI=1S/C15H25N3O4/c1-10(19)18-9-8-12(13(18)14(20)22-2)17-15(21)16-11-6-4-3-5-7-11/h11-13H,3-9H2,1-2H3,(H2,16,17,21)
InChIKeyURIJQXDBGKWNCK-UHFFFAOYSA-N
XLogP0.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-acetyl-3-[(2-methylsulfanylacetyl)amino]pyrrolidine-2-carboxylate
CID 3277506
methyl (2R,3R)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153577
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578
1-cyclobutyl-3-cyclohexylurea
CID 17217147
methyl 4-[[(2S,3S)-3-(cyclohexylcarbamoylamino)-1-(3,3-dimethylbutanoyl)pyrrolidine-2-carbonyl]amino]butanoate
CID 11865855
(2S)-1-acetyl-2-methoxycarbonylpiperidine-3-carboxylic acid
CID 58298372
methyl 4-[[(1S,3R)-3-methylcyclohexyl]carbamoylamino]piperidine-1-carboxylate
CID 94824655
1-cycloheptyl-3-methoxyurea
CID 126986046
1-[(1-acetylpiperidin-4-yl)methyl]-3-cyclohexylurea
CID 110749270
1-cyclooctyl-3-(3-methyl-1-methylsulfonylpiperidin-4-yl)urea
CID 166225966
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
1-(2-aminocyclohexyl)-3-cyclohexylurea
CID 61036875

Frequently Asked Questions

What is the IUPAC name of methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate (CID 73148466) is methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate is COC(=O)C1C(NC(=O)NC2CCCCC2)CCN1C(C)=O.
What is the InChIKey of methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate?
The InChIKey is URIJQXDBGKWNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-10(19)18-9-8-12(13(18)14(20)22-2)17-15(21)16-11-6-4-3-5-7-11/h11-13H,3-9H2,1-2H3,(H2,16,17,21).
What are the key properties of methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate?
methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-acetyl-3-(cyclohexylcarbamoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 73148466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).