methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate

C15H29NO2 — CID 86966664

IUPACmethyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(C)CCC1C(C)C
InChIInChI=1S/C15H29NO2/c1-12(2)14-8-7-13(3)9-11-16(14)10-5-6-15(17)18-4/h12-14H,5-11H2,1-4H3
InChIKeyDQDVUCOJZYOEPU-UHFFFAOYSA-N
MW255.40 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate

methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate (PubChem CID 86966664) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate
PubChem CID86966664
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Namemethyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate
SMILESCOC(=O)CCCN1CCC(C)CCC1C(C)C
InChIInChI=1S/C15H29NO2/c1-12(2)14-8-7-13(3)9-11-16(14)10-5-6-15(17)18-4/h12-14H,5-11H2,1-4H3
InChIKeyDQDVUCOJZYOEPU-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)butanoate
CID 78967455
methyl 4-(4-amino-2-methylpiperidin-1-yl)butanoate
CID 115313229
2-(5-methyl-2-propan-2-ylazepan-1-yl)-N-propylacetamide
CID 86966628
N-methyl-2-(5-methyl-2-propan-2-ylazepan-1-yl)-N-propan-2-ylacetamide
CID 86967243
methyl 4-[methyl-(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 79163753
methyl 4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)butanoate
CID 65319761
methyl 4-(2-ethylpyrrolidin-1-yl)butanoate
CID 60973990
3-amino-1-[(2R,5R)-5-methyl-2-propan-2-ylazepan-1-yl]propan-1-one
CID 99849531
methyl 4-oxo-4-(2-propan-2-ylpyrrolidin-1-yl)butanoate
CID 76708874
methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 4-[2-(2-oxopropyl)piperidin-1-yl]butanoate
CID 79538399
methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
CID 79548843

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate?
The IUPAC name of methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate (CID 86966664) is methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate is COC(=O)CCCN1CCC(C)CCC1C(C)C.
What is the InChIKey of methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate?
The InChIKey is DQDVUCOJZYOEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-12(2)14-8-7-13(3)9-11-16(14)10-5-6-15(17)18-4/h12-14H,5-11H2,1-4H3.
What are the key properties of methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate?
methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate has a molecular weight of 255.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-methyl-2-propan-2-ylazepan-1-yl)butanoate is sourced from PubChem (CID 86966664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).