methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate

C10H19NO4S — CID 59831582

IUPACmethyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
SMILESCOC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)11(9(12)15-4)8-5-6-16(13,14)7-8/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyQXHNAHFUZXJXSZ-QMMMGPOBSA-N
MW249.33 g/mol
LogP1.04
Rot. Bonds1

About methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate

methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 59831582) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
PubChem CID59831582
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
SMILESCOC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)11(9(12)15-4)8-5-6-16(13,14)7-8/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyQXHNAHFUZXJXSZ-QMMMGPOBSA-N
XLogP1.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-4-chloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566622
methyl 4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxobutanoate
CID 112752233
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
2-[tert-butyl-(1,1-dioxothiolan-3-yl)amino]ethanol
CID 59691476
2-amino-N-(1,1-dioxothiolan-3-yl)-N,2-dimethylpropanamide
CID 61266565
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 61265369
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 82821840
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153

Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate (CID 59831582) is methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate is COC(=O)N([C@H]1CCS(=O)(=O)C1)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is QXHNAHFUZXJXSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)11(9(12)15-4)8-5-6-16(13,14)7-8/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate?
methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 249.33 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 59831582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).