1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid

C16H27N3O4 — CID 119354504

IUPAC1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCC(C(=O)O)C1)NC1CCCCC1
InChIInChI=1S/C16H27N3O4/c20-14(19-10-8-12(11-19)15(21)22)7-4-9-17-16(23)18-13-5-2-1-3-6-13/h12-13H,1-11H2,(H,21,22)(H2,17,18,23)
InChIKeyXDZUYWOJGWHEBH-UHFFFAOYSA-N
MW325.41 g/mol
LogP1.33
Rot. Bonds6

About 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid

1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119354504) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119354504
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NCCCC(=O)N1CCC(C(=O)O)C1)NC1CCCCC1
InChIInChI=1S/C16H27N3O4/c20-14(19-10-8-12(11-19)15(21)22)7-4-9-17-16(23)18-13-5-2-1-3-6-13/h12-13H,1-11H2,(H,21,22)(H2,17,18,23)
InChIKeyXDZUYWOJGWHEBH-UHFFFAOYSA-N
XLogP1.33
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.33
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-[2-(cyclohexylcarbamoylamino)acetyl]pyrrolidine-3-carboxylic acid
CID 119354365
1-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119410465
1-[4-(3-aminopiperidin-1-yl)-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 119378516
1-cyclohexyl-3-[4-(1,4-diazepan-1-yl)-4-oxobutyl]urea
CID 119415459
1-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-3-cyclohexylurea;hydrochloride
CID 120656749
1-[4-(2,2-dimethylpropanoylamino)butanoyl]pyrrolidine-3-carboxylic acid
CID 63031976
3-(cyclohexylcarbamoylamino)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157282
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]urea
CID 16621551
6-[6-(cyclohexylcarbamoylamino)hexanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175345
(2S)-1-[6-(cyclohexylcarbamoylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 119365421
1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-oxobutyl]-3-cyclohexylurea
CID 60588118
1-[4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-oxobutyl]-3-cyclohexylurea
CID 120810145

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid (CID 119354504) is 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid is O=C(NCCCC(=O)N1CCC(C(=O)O)C1)NC1CCCCC1.
What is the InChIKey of 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XDZUYWOJGWHEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O4/c20-14(19-10-8-12(11-19)15(21)22)7-4-9-17-16(23)18-13-5-2-1-3-6-13/h12-13H,1-11H2,(H,21,22)(H2,17,18,23).
What are the key properties of 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid?
1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylcarbamoylamino)butanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119354504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).