(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate

C21H39NO2 — CID 155468911

IUPAC(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OC2(C)CCCCCCCCCC2)CC1
InChIInChI=1S/C21H39NO2/c1-20(2)13-12-17-22(18-16-20)19(23)24-21(3)14-10-8-6-4-5-7-9-11-15-21/h4-18H2,1-3H3
InChIKeyLROLIQFFMGQEPL-UHFFFAOYSA-N
MW337.55 g/mol
LogP6.31
Rot. Bonds1

About (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate

(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate (PubChem CID 155468911) has the molecular formula C21H39NO2 and a molecular weight of 337.55 g/mol. Its IUPAC name is (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate.

Molecular Properties

Compound Name(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate
PubChem CID155468911
Molecular FormulaC21H39NO2
Molecular Weight337.55 g/mol
Exact Mass337.30
IUPAC Name(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate
SMILESCC1(C)CCCN(C(=O)OC2(C)CCCCCCCCCC2)CC1
InChIInChI=1S/C21H39NO2/c1-20(2)13-12-17-22(18-16-20)19(23)24-21(3)14-10-8-6-4-5-7-9-11-15-21/h4-18H2,1-3H3
InChIKeyLROLIQFFMGQEPL-UHFFFAOYSA-N
XLogP6.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
(1-methylcyclopentyl) 1-azaspiro[4.5]decane-1-carboxylate
CID 170530279
2-hydroxyethyl 4,4-dimethylazepane-1-carboxylate
CID 79349080
(1-aminocyclopentyl)-(4,4-dimethylazepan-1-yl)methanone;hydrochloride
CID 119335089
bis(1-methylcyclohexyl) oxalate
CID 154101354
cyclopropyl 4,4-dimethylpiperidine-1-carboxylate
CID 165444759
(4,4-dimethylazepan-1-yl)-morpholin-4-ylmethanone
CID 113246114
1-(4,4-dimethylazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 65281989
4,4-dimethyl-N-propan-2-ylazepane-1-carboxamide
CID 115660921
(4,4-dimethylazepan-1-yl)-(4-methoxypiperidin-4-yl)methanone;hydrochloride
CID 119803723
2-amino-1-(4,4-dimethylazepan-1-yl)-3,3,3-trifluoro-2-methylpropan-1-one
CID 79812146
2-[1-[2-(4,4-dimethylazepan-1-yl)-2-oxoethyl]cyclopentyl]acetic acid
CID 65283825

Frequently Asked Questions

What is the IUPAC name of (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate?
The IUPAC name of (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate (CID 155468911) is (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate.
What is the SMILES notation for (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate?
The canonical SMILES for (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate is CC1(C)CCCN(C(=O)OC2(C)CCCCCCCCCC2)CC1.
What is the InChIKey of (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate?
The InChIKey is LROLIQFFMGQEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO2/c1-20(2)13-12-17-22(18-16-20)19(23)24-21(3)14-10-8-6-4-5-7-9-11-15-21/h4-18H2,1-3H3.
What are the key properties of (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate?
(1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate has a molecular weight of 337.55 g/mol, XLogP of 6.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcycloundecyl) 4,4-dimethylazepane-1-carboxylate is sourced from PubChem (CID 155468911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).