ethyl 4-methyl-4-propylazepane-1-carboxylate

C13H25NO2 — CID 146751878

IUPACethyl 4-methyl-4-propylazepane-1-carboxylate
SMILESCCCC1(C)CCCN(C(=O)OCC)CC1
InChIInChI=1S/C13H25NO2/c1-4-7-13(3)8-6-10-14(11-9-13)12(15)16-5-2/h4-11H2,1-3H3
InChIKeyRNLPBWWDAVEDNA-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.44
Rot. Bonds3

About ethyl 4-methyl-4-propylazepane-1-carboxylate

ethyl 4-methyl-4-propylazepane-1-carboxylate (PubChem CID 146751878) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is ethyl 4-methyl-4-propylazepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-propylazepane-1-carboxylate
PubChem CID146751878
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Nameethyl 4-methyl-4-propylazepane-1-carboxylate
SMILESCCCC1(C)CCCN(C(=O)OCC)CC1
InChIInChI=1S/C13H25NO2/c1-4-7-13(3)8-6-10-14(11-9-13)12(15)16-5-2/h4-11H2,1-3H3
InChIKeyRNLPBWWDAVEDNA-UHFFFAOYSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1H-Azepine-1-carboxylic acid, hexahydro-, ethyl ester
CID 33673
Tert-butyl 4-(tert-butyl)azepane-1-carboxylate
CID 65142547
Tert-butyl 3-(tert-butyl)azepane-1-carboxylate
CID 172418701
2,2,2-Trifluoroethyl 4-methylazepane-1-carboxylate
CID 62045628
2,2,2-Trifluoroethyl 4-propylazepane-1-carboxylate
CID 62075551
2,2,2-Trifluoroethyl 4-tert-butylazepane-1-carboxylate
CID 64283454
2,2,2-Trifluoroethyl 4-ethylazepane-1-carboxylate
CID 64364296
2,2,2-Trifluoroethyl 4,4-dimethylazepane-1-carboxylate
CID 65286404
Ethyl 2,2,7-trimethylazepane-1-carboxylate
CID 17787556
ethyl N-(cyclohexylmethyl)-N-(3,3-dimethylbutyl)carbamate
CID 18735604
propyl N-(cyclohexylmethyl)-N-(3,3-dimethylbutyl)carbamate
CID 18736172
Ethyl 2,2,3-trimethylazepane-1-carboxylate
CID 57044497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-propylazepane-1-carboxylate?
The IUPAC name of ethyl 4-methyl-4-propylazepane-1-carboxylate (CID 146751878) is ethyl 4-methyl-4-propylazepane-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-propylazepane-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-propylazepane-1-carboxylate is CCCC1(C)CCCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-methyl-4-propylazepane-1-carboxylate?
The InChIKey is RNLPBWWDAVEDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-4-7-13(3)8-6-10-14(11-9-13)12(15)16-5-2/h4-11H2,1-3H3.
What are the key properties of ethyl 4-methyl-4-propylazepane-1-carboxylate?
ethyl 4-methyl-4-propylazepane-1-carboxylate has a molecular weight of 227.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-propylazepane-1-carboxylate is sourced from PubChem (CID 146751878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).