benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate

C21H31NO3 — CID 167239523

IUPACbenzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate
SMILESCCC(C)C1(C)CCC(C)(C(=O)OCc2ccccc2)CN(C)C1=O
InChIInChI=1S/C21H31NO3/c1-6-16(2)21(4)13-12-20(3,15-22(5)18(21)23)19(24)25-14-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3
InChIKeyJCUUJPDWFHXQSR-UHFFFAOYSA-N
MW345.48 g/mol
LogP4.04
Rot. Bonds5

About benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate

benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate (PubChem CID 167239523) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate
PubChem CID167239523
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namebenzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate
SMILESCCC(C)C1(C)CCC(C)(C(=O)OCc2ccccc2)CN(C)C1=O
InChIInChI=1S/C21H31NO3/c1-6-16(2)21(4)13-12-20(3,15-22(5)18(21)23)19(24)25-14-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3
InChIKeyJCUUJPDWFHXQSR-UHFFFAOYSA-N
XLogP4.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dibenzyl 1,3,6-trimethylazepane-3,6-dicarboxylate
CID 167239709
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
methyl 2-[(3R)-3-[(2R)-butan-2-yl]-3-methyl-2-oxopyrrolidin-1-yl]-4-phenylbutanoate
CID 58608206
benzyl 5-acetamido-1,5-dimethylcycloundecane-1-carboxylate
CID 167189234
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
1-O-benzyl 4-O-tert-butyl 1-methylcyclohexane-1,4-dicarboxylate
CID 118208088
benzyl 1-[1-hydroxyethyl(methyl)amino]cyclopropane-1-carboxylate
CID 123712987
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
benzyl 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 163454781

Frequently Asked Questions

What is the IUPAC name of benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate?
The IUPAC name of benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate (CID 167239523) is benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate.
What is the SMILES notation for benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate?
The canonical SMILES for benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate is CCC(C)C1(C)CCC(C)(C(=O)OCc2ccccc2)CN(C)C1=O.
What is the InChIKey of benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate?
The InChIKey is JCUUJPDWFHXQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-6-16(2)21(4)13-12-20(3,15-22(5)18(21)23)19(24)25-14-17-10-8-7-9-11-17/h7-11,16H,6,12-15H2,1-5H3.
What are the key properties of benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate?
benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-butan-2-yl-1,3,6-trimethyl-7-oxoazepane-3-carboxylate is sourced from PubChem (CID 167239523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).