benzyl 4-(2-aminoacetyl)azepane-1-carboxylate

C16H22N2O3 — CID 115006849

IUPACbenzyl 4-(2-aminoacetyl)azepane-1-carboxylate
SMILESNCC(=O)C1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c17-11-15(19)14-7-4-9-18(10-8-14)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2
InChIKeyUNHABQGJTXRIMZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.95
Rot. Bonds4

About benzyl 4-(2-aminoacetyl)azepane-1-carboxylate

benzyl 4-(2-aminoacetyl)azepane-1-carboxylate (PubChem CID 115006849) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl 4-(2-aminoacetyl)azepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-aminoacetyl)azepane-1-carboxylate
PubChem CID115006849
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl 4-(2-aminoacetyl)azepane-1-carboxylate
SMILESNCC(=O)C1CCCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H22N2O3/c17-11-15(19)14-7-4-9-18(10-8-14)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2
InChIKeyUNHABQGJTXRIMZ-UHFFFAOYSA-N
XLogP1.95
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(3-fluoropiperidine-1-carbonyl)piperidine-1-carboxylate
CID 169044811
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-aminoacetyl)azepane-1-carboxylate?
The IUPAC name of benzyl 4-(2-aminoacetyl)azepane-1-carboxylate (CID 115006849) is benzyl 4-(2-aminoacetyl)azepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-aminoacetyl)azepane-1-carboxylate?
The canonical SMILES for benzyl 4-(2-aminoacetyl)azepane-1-carboxylate is NCC(=O)C1CCCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-(2-aminoacetyl)azepane-1-carboxylate?
The InChIKey is UNHABQGJTXRIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c17-11-15(19)14-7-4-9-18(10-8-14)16(20)21-12-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12,17H2.
What are the key properties of benzyl 4-(2-aminoacetyl)azepane-1-carboxylate?
benzyl 4-(2-aminoacetyl)azepane-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-aminoacetyl)azepane-1-carboxylate is sourced from PubChem (CID 115006849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).