benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate

C17H23NO2 — CID 158629836

IUPACbenzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C=C[C@@H]1C
InChIInChI=1S/C17H23NO2/c1-13-9-10-15(3)18(11-14(13)2)17(19)20-12-16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyPIKDORHIALFYMN-ZNMIVQPWSA-N
MW273.38 g/mol
LogP3.86
Rot. Bonds2

About benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate

benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 158629836) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID158629836
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namebenzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C=C[C@@H]1C
InChIInChI=1S/C17H23NO2/c1-13-9-10-15(3)18(11-14(13)2)17(19)20-12-16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3/t13-,14+,15-/m0/s1
InChIKeyPIKDORHIALFYMN-ZNMIVQPWSA-N
XLogP3.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (7R)-7-methyl-3-(phenylmethoxycarbonylamino)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 163235213
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl 2,4-dimethyl-1,4-diazepane-1-carboxylate
CID 130581143
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 166141672
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
CID 150120130

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 158629836) is benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate is C[C@@H]1CN(C(=O)OCc2ccccc2)[C@@H](C)C=C[C@@H]1C.
What is the InChIKey of benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is PIKDORHIALFYMN-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-9-10-15(3)18(11-14(13)2)17(19)20-12-16-7-5-4-6-8-16/h4-10,13-15H,11-12H2,1-3H3/t13-,14+,15-/m0/s1.
What are the key properties of benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate?
benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S,7S)-3,4,7-trimethyl-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 158629836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).