tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate

C15H29NO2 — CID 113241454

IUPACtert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
SMILESCC1(C)CCCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)18-13(17)7-11-16-10-6-8-15(4,5)9-12-16/h6-12H2,1-5H3
InChIKeyABXAUQRMMIWSAI-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.23
Rot. Bonds3

About tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate

tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate (PubChem CID 113241454) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
PubChem CID113241454
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
SMILESCC1(C)CCCN(CCC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO2/c1-14(2,3)18-13(17)7-11-16-10-6-8-15(4,5)9-12-16/h6-12H2,1-5H3
InChIKeyABXAUQRMMIWSAI-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
CID 119040963
tert-butyl 3-(1,4-thiazepan-4-yl)propanoate
CID 116662810
ethyl 3-(4,4-dimethylpiperidin-1-yl)propanoate
CID 62922576
5-(4,4-dimethylazepan-1-yl)pentan-2-one
CID 65282476
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
4-(4,4-dimethylazepan-1-yl)-2-methylbutan-2-ol
CID 79361847
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
2-[4-(carboxymethyl)-7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 69321480
methyl 2-amino-6-(4,4-dimethylazepan-1-yl)-2-methylhexanoate
CID 65281847
4,4-dimethyl-1-pentylazepane
CID 18723213
6-(4,4-dimethylazepan-1-yl)-2-methyl-2-(methylamino)hexanoic acid
CID 65281759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate (CID 113241454) is tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate is CC1(C)CCCN(CCC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate?
The InChIKey is ABXAUQRMMIWSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-14(2,3)18-13(17)7-11-16-10-6-8-15(4,5)9-12-16/h6-12H2,1-5H3.
What are the key properties of tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate?
tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate has a molecular weight of 255.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate is sourced from PubChem (CID 113241454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).