methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate

C13H25NO2S — CID 107456494

IUPACmethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H25NO2S/c1-10(12(15)16-5)11(2)14-7-6-13(3,4)17-9-8-14/h10-11H,6-9H2,1-5H3
InChIKeyQOFFKTLABKHCHP-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.40
Rot. Bonds3

About methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate

methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate (PubChem CID 107456494) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
PubChem CID107456494
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)N1CCSC(C)(C)CC1
InChIInChI=1S/C13H25NO2S/c1-10(12(15)16-5)11(2)14-7-6-13(3,4)17-9-8-14/h10-11H,6-9H2,1-5H3
InChIKeyQOFFKTLABKHCHP-UHFFFAOYSA-N
XLogP2.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylbutanoate
CID 81097557
methyl 3-(3-azaspiro[5.5]undecan-3-yl)-2-methylbutanoate
CID 79414044
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
3-amino-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanoic acid
CID 107454128
methyl 3-(4-aminopiperidin-1-yl)-2-methylbutanoate
CID 79406986
methyl 2-methyl-3-(4-propan-2-ylpiperidin-1-yl)butanoate
CID 103498157
4-amino-3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-methylbutanamide
CID 107454308
N-(4-aminophenyl)-2-(7,7-dimethyl-1,4-thiazepan-4-yl)propanamide
CID 107453563
3-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-one
CID 107454599
methyl 2-methyl-3-(3,3,4-trimethylpiperazin-1-yl)butanoate
CID 79414279
methyl 2-(2,2-dimethylthiomorpholin-4-yl)but-3-enoate
CID 154703213
methyl 3-(2,7-diazaspiro[4.4]nonan-2-yl)-2-methylbutanoate
CID 112740327

Frequently Asked Questions

What is the IUPAC name of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate?
The IUPAC name of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate (CID 107456494) is methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate is COC(=O)C(C)C(C)N1CCSC(C)(C)CC1.
What is the InChIKey of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate?
The InChIKey is QOFFKTLABKHCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-10(12(15)16-5)11(2)14-7-6-13(3,4)17-9-8-14/h10-11H,6-9H2,1-5H3.
What are the key properties of methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate?
methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate has a molecular weight of 259.41 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutanoate is sourced from PubChem (CID 107456494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).