tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride

C16H32ClNO2 — CID 119040963

IUPACtert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
SMILESCC1(C)CCCN(CCCC(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C16H31NO2.ClH/c1-15(2,3)19-14(18)8-6-11-17-12-7-9-16(4,5)10-13-17;/h6-13H2,1-5H3;1H
InChIKeyRFLIANVBCSALTM-UHFFFAOYSA-N
MW305.89 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride

tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride (PubChem CID 119040963) has the molecular formula C16H32ClNO2 and a molecular weight of 305.89 g/mol. Its IUPAC name is tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
PubChem CID119040963
Molecular FormulaC16H32ClNO2
Molecular Weight305.89 g/mol
Exact Mass305.21
IUPAC Nametert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
SMILESCC1(C)CCCN(CCCC(=O)OC(C)(C)C)CC1.Cl
InChIInChI=1S/C16H31NO2.ClH/c1-15(2,3)19-14(18)8-6-11-17-12-7-9-16(4,5)10-13-17;/h6-13H2,1-5H3;1H
InChIKeyRFLIANVBCSALTM-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.89
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
CID 113241454
5-(4,4-dimethylazepan-1-yl)pentan-2-one
CID 65282476
tert-butyl 4-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 152973298
methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
CID 65281847
4,4-dimethyl-1-pentylazepane
CID 18723213
4-(4,4-dimethylazepan-1-yl)-2-methylbutan-2-ol
CID 79361847
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)pentanoic acid
CID 65281849
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]butanoic acid
CID 69324402
6-(4,4-dimethylpiperidin-1-yl)-2,2-dimethylhexanoic acid
CID 106714030
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride?
The IUPAC name of tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride (CID 119040963) is tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride?
The canonical SMILES for tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride is CC1(C)CCCN(CCCC(=O)OC(C)(C)C)CC1.Cl.
What is the InChIKey of tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride?
The InChIKey is RFLIANVBCSALTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2.ClH/c1-15(2,3)19-14(18)8-6-11-17-12-7-9-16(4,5)10-13-17;/h6-13H2,1-5H3;1H.
What are the key properties of tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride?
tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride has a molecular weight of 305.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride is sourced from PubChem (CID 119040963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).