tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate

C12H23NO3S — CID 103264896

IUPACtert-butyl 3-[(1-oxothian-4-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC1CCS(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)16-11(14)4-7-13-10-5-8-17(15)9-6-10/h10,13H,4-9H2,1-3H3
InChIKeyVIAHDQFXRHNVTD-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.22
Rot. Bonds4

About tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate

tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate (PubChem CID 103264896) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(1-oxothian-4-yl)amino]propanoate
PubChem CID103264896
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nametert-butyl 3-[(1-oxothian-4-yl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC1CCS(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-12(2,3)16-11(14)4-7-13-10-5-8-17(15)9-6-10/h10,13H,4-9H2,1-3H3
InChIKeyVIAHDQFXRHNVTD-UHFFFAOYSA-N
XLogP1.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(4-methylcyclohexyl)amino]propanoate
CID 103268828
tert-butyl 3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 113243262
tert-butyl 3-[(4-propylcyclohexyl)amino]propanoate
CID 113243263
tert-butyl N-(2-methoxyethyl)-N-[2-[(1-oxothian-4-yl)amino]ethyl]carbamate
CID 107256930
tert-butyl 3-[[4-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]cyclohexyl]amino]propanoate
CID 138712115
tert-butyl 3-[[(1S,2S)-2-methylcyclohexyl]amino]propanoate
CID 94133529
tert-butyl 3-[(2-hydroxycyclohexyl)amino]propanoate
CID 103249866
tert-butyl 3-[(2-cyclopropyloxolan-3-yl)amino]propanoate
CID 114119970
tert-butyl 3-[(2-ethylcyclohexyl)amino]propanoate
CID 103960953
tert-butyl N-[2-cyclopropyl-2-[(1-oxothian-4-yl)amino]ethyl]carbamate
CID 107251822
methyl 3-[(4-tert-butylcyclohexyl)amino]propanoate
CID 43139776
tert-butyl 3-(1-cyclohexylethylamino)propanoate
CID 103729841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate (CID 103264896) is tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate is CC(C)(C)OC(=O)CCNC1CCS(=O)CC1.
What is the InChIKey of tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate?
The InChIKey is VIAHDQFXRHNVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-12(2,3)16-11(14)4-7-13-10-5-8-17(15)9-6-10/h10,13H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate?
tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate has a molecular weight of 261.39 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1-oxothian-4-yl)amino]propanoate is sourced from PubChem (CID 103264896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).