tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate

C12H23NO4S — CID 64689345

IUPACtert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-9(11(14)17-12(2,3)4)13(5)10-6-7-18(15,16)8-10/h9-10H,6-8H2,1-5H3
InChIKeyKAXVXGSBBVTWHV-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.84
Rot. Bonds3

About tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate

tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate (PubChem CID 64689345) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
PubChem CID64689345
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Nametert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate
SMILESCC(C(=O)OC(C)(C)C)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO4S/c1-9(11(14)17-12(2,3)4)13(5)10-6-7-18(15,16)8-10/h9-10H,6-8H2,1-5H3
InChIKeyKAXVXGSBBVTWHV-UHFFFAOYSA-N
XLogP0.84
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
tert-butyl N-[(2S)-1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110677909
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 76893547
3-[(1,1-dioxothiolan-3-yl)-methylamino]butanehydrazide
CID 63574276
3-N-(1,1-dioxothiolan-3-yl)-3-N,2-dimethylbutane-1,3-diamine
CID 79408822
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 59831582
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide
CID 43648743
methyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]-propanoylamino]propanoate
CID 39884728
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide;hydrochloride
CID 119670187

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate?
The IUPAC name of tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate (CID 64689345) is tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate.
What is the SMILES notation for tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate?
The canonical SMILES for tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate is CC(C(=O)OC(C)(C)C)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate?
The InChIKey is KAXVXGSBBVTWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(11(14)17-12(2,3)4)13(5)10-6-7-18(15,16)8-10/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate?
tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate has a molecular weight of 277.39 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]propanoate is sourced from PubChem (CID 64689345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).