ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate

C15H21NO4S — CID 99976023

IUPACethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)16(10-13-6-4-3-5-7-13)11-14-8-9-21(18,19)12-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyWXLYULLGABMCJA-AWEZNQCLSA-N
MW311.40 g/mol
LogP2.08
Rot. Bonds5

About ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate

ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate (PubChem CID 99976023) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
PubChem CID99976023
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate
SMILESCCOC(=O)N(Cc1ccccc1)C[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO4S/c1-2-20-15(17)16(10-13-6-4-3-5-7-13)11-14-8-9-21(18,19)12-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1
InChIKeyWXLYULLGABMCJA-AWEZNQCLSA-N
XLogP2.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 102566153
4-O-[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851681
1-benzyl-3-(1,1-dioxothiolan-3-yl)-1,3-diethylurea
CID 108988980
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
benzyl N-benzyl-N-[(5-oxooxolan-3-yl)methyl]carbamate
CID 122369065
4-[[ethyl(phenylmethoxycarbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 138986512
ethyl 2-[benzyl-(2-cyclobutylacetyl)amino]acetate
CID 103707142
1-(1,1-dioxothiolan-3-yl)-4-phenylbutan-2-one
CID 105080030
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
[2-[benzyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648635

Frequently Asked Questions

What is the IUPAC name of ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The IUPAC name of ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate (CID 99976023) is ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The canonical SMILES for ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate is CCOC(=O)N(Cc1ccccc1)C[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
The InChIKey is WXLYULLGABMCJA-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-2-20-15(17)16(10-13-6-4-3-5-7-13)11-14-8-9-21(18,19)12-14/h3-7,14H,2,8-12H2,1H3/t14-/m0/s1.
What are the key properties of ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate?
ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate has a molecular weight of 311.40 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzyl-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]carbamate is sourced from PubChem (CID 99976023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).