2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

C14H25N3O3 — CID 114548966

IUPAC2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCC(NC(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H25N3O3/c1-11-3-4-12(9-11)15-14(20)17-6-2-5-16(7-8-17)10-13(18)19/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyILCFEHHTOIUBIY-UHFFFAOYSA-N
MW283.37 g/mol
LogP0.98
Rot. Bonds3

About 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid

2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (PubChem CID 114548966) has the molecular formula C14H25N3O3 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
PubChem CID114548966
Molecular FormulaC14H25N3O3
Molecular Weight283.37 g/mol
Exact Mass283.19
IUPAC Name2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid
SMILESCC1CCC(NC(=O)N2CCCN(CC(=O)O)CC2)C1
InChIInChI=1S/C14H25N3O3/c1-11-3-4-12(9-11)15-14(20)17-6-2-5-16(7-8-17)10-13(18)19/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19)
InChIKeyILCFEHHTOIUBIY-UHFFFAOYSA-N
XLogP0.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-methylcyclobutyl)carbamoyl]piperazin-1-yl]acetic acid
CID 113467372
2-[4-[(3,5-dimethylcyclohexyl)carbamoyl]piperazin-1-yl]acetic acid
CID 64733134
2-[4-[(1-methylpyrrolidin-3-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 61465103
cis-(1R,3S)-3-[(4-ethylpiperazine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114173620
N-cyclopropyl-4-(2-hydroxyethyl)-1,4-diazepane-1-carboxamide
CID 63309757
2-[4-(butylcarbamoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824119
2-[4-(thiolan-3-ylcarbamoyl)piperazin-1-yl]acetic acid
CID 103064175
cis-(1R,3S)-3-(azocane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 106324241
3-[4-(cyclohexylcarbamoyl)-1,4-diazepan-1-yl]propanoic acid
CID 82322944
2-[4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]-1,4-diazepan-1-yl]acetic acid
CID 62823597
1-[(3-methylcyclopentyl)carbamoyl]azetidine-3-carboxylic acid
CID 114548926
2-[4-[(2,2,3,3-tetramethylcyclopropyl)carbamoyl]piperazin-1-yl]acetic acid
CID 79350169

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid (CID 114548966) is 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is CC1CCC(NC(=O)N2CCCN(CC(=O)O)CC2)C1.
What is the InChIKey of 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ILCFEHHTOIUBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3/c1-11-3-4-12(9-11)15-14(20)17-6-2-5-16(7-8-17)10-13(18)19/h11-12H,2-10H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid?
2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid has a molecular weight of 283.37 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylcyclopentyl)carbamoyl]-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 114548966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).