benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate

C19H27N3O3 — CID 110811707

IUPACbenzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
SMILESO=C(NC1CCCC1)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H27N3O3/c23-18(20-17-9-4-5-10-17)21-11-6-12-22(14-13-21)19(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,20,23)
InChIKeyKLUFGXOTIBBHQN-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.98
Rot. Bonds3

About benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate

benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate (PubChem CID 110811707) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
PubChem CID110811707
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namebenzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
SMILESO=C(NC1CCCC1)N1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C19H27N3O3/c23-18(20-17-9-4-5-10-17)21-11-6-12-22(14-13-21)19(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,20,23)
InChIKeyKLUFGXOTIBBHQN-UHFFFAOYSA-N
XLogP2.98
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl piperidine-1-carboxylate
CID 158057698
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (3S,5S)-4-(cyclobutylcarbamoyl)-3,5-dimethylpiperazine-1-carboxylate
CID 178096266
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[[(2S)-2-aminopropanoyl]amino]piperidine-1-carboxylate
CID 66564858
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
benzyl 4-[[(3R)-3-[[2-[(3S)-1-methylpyrrolidin-3-yl]acetyl]amino]pyrrolidine-1-carbonyl]amino]piperidine-1-carboxylate
CID 58032859

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate (CID 110811707) is benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate is O=C(NC1CCCC1)N1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KLUFGXOTIBBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c23-18(20-17-9-4-5-10-17)21-11-6-12-22(14-13-21)19(24)25-15-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,20,23).
What are the key properties of benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110811707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).