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

C12H23NO2S — CID 116662810

IUPACtert-butyl 3-(1,4-thiazepan-4-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCSCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)5-7-13-6-4-9-16-10-8-13/h4-10H2,1-3H3
InChIKeyJAUFEEDEBWXRJI-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds3

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

tert-butyl 3-(1,4-thiazepan-4-yl)propanoate (PubChem CID 116662810) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl 3-(1,4-thiazepan-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-thiazepan-4-yl)propanoate
PubChem CID116662810
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl 3-(1,4-thiazepan-4-yl)propanoate
SMILESCC(C)(C)OC(=O)CCN1CCCSCC1
InChIInChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)5-7-13-6-4-9-16-10-8-13/h4-10H2,1-3H3
InChIKeyJAUFEEDEBWXRJI-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,4-thiazepan-4-yl)propanoic acid
CID 61419192
tert-butyl 3-(4,4-dimethylazepan-1-yl)propanoate
CID 113241454
tert-butyl 3-(2-methylthiomorpholin-4-yl)propanoate
CID 115611869
4,4-dimethyl-1-thiomorpholin-4-ylpentan-3-one
CID 62624932
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
tert-butyl 3-(3-aminopiperidin-1-yl)propanoate
CID 116662806
2-methyl-4-(1,4-thiazepan-4-yl)butan-2-ol
CID 79360816
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
tert-butyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoate
CID 115580851
tert-butyl 4-(4,4-dimethylazepan-1-yl)butanoate;hydrochloride
CID 119040963
tert-butyl 3-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]propanoate
CID 56800818
tert-butyl 3-(3-piperidin-1-ylpyrrolidin-1-yl)propanoate
CID 115618197

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-thiazepan-4-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,4-thiazepan-4-yl)propanoate (CID 116662810) is tert-butyl 3-(1,4-thiazepan-4-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,4-thiazepan-4-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,4-thiazepan-4-yl)propanoate is CC(C)(C)OC(=O)CCN1CCCSCC1.
What is the InChIKey of tert-butyl 3-(1,4-thiazepan-4-yl)propanoate?
The InChIKey is JAUFEEDEBWXRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,3)15-11(14)5-7-13-6-4-9-16-10-8-13/h4-10H2,1-3H3.
What are the key properties of tert-butyl 3-(1,4-thiazepan-4-yl)propanoate?
tert-butyl 3-(1,4-thiazepan-4-yl)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-thiazepan-4-yl)propanoate is sourced from PubChem (CID 116662810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).