benzyl (3R)-3-ethyldiazepane-1-carboxylate

C15H22N2O2 — CID 132551797

IUPACbenzyl (3R)-3-ethyldiazepane-1-carboxylate
SMILESCC[C@@H]1CCCCN(C(=O)OCc2ccccc2)N1
InChIInChI=1S/C15H22N2O2/c1-2-14-10-6-7-11-17(16-14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3/t14-/m1/s1
InChIKeyZLJANLMJWDFOBY-CQSZACIVSA-N
MW262.35 g/mol
LogP3.09
Rot. Bonds3

About benzyl (3R)-3-ethyldiazepane-1-carboxylate

benzyl (3R)-3-ethyldiazepane-1-carboxylate (PubChem CID 132551797) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl (3R)-3-ethyldiazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-ethyldiazepane-1-carboxylate
PubChem CID132551797
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namebenzyl (3R)-3-ethyldiazepane-1-carboxylate
SMILESCC[C@@H]1CCCCN(C(=O)OCc2ccccc2)N1
InChIInChI=1S/C15H22N2O2/c1-2-14-10-6-7-11-17(16-14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3/t14-/m1/s1
InChIKeyZLJANLMJWDFOBY-CQSZACIVSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl piperidine-1-carboxylate
CID 158057698
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
ethyl 2-phenylmethoxyazepane-1-carboxylate
CID 141418493
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl (2S)-2-cyanopiperidine-1-carboxylate
CID 27281979
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-ethyldiazepane-1-carboxylate?
The IUPAC name of benzyl (3R)-3-ethyldiazepane-1-carboxylate (CID 132551797) is benzyl (3R)-3-ethyldiazepane-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-ethyldiazepane-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-ethyldiazepane-1-carboxylate is CC[C@@H]1CCCCN(C(=O)OCc2ccccc2)N1.
What is the InChIKey of benzyl (3R)-3-ethyldiazepane-1-carboxylate?
The InChIKey is ZLJANLMJWDFOBY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-14-10-6-7-11-17(16-14)15(18)19-12-13-8-4-3-5-9-13/h3-5,8-9,14,16H,2,6-7,10-12H2,1H3/t14-/m1/s1.
What are the key properties of benzyl (3R)-3-ethyldiazepane-1-carboxylate?
benzyl (3R)-3-ethyldiazepane-1-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-ethyldiazepane-1-carboxylate is sourced from PubChem (CID 132551797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).