benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate

C13H17NO4S — CID 130648379

IUPACbenzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate
SMILESCC1C(NC(=O)OCc2ccccc2)CCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-10-12(7-8-19(10,16)17)14-13(15)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,14,15)
InChIKeyFNTVUTTUHGSPFM-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.49
Rot. Bonds3

About benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate

benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate (PubChem CID 130648379) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate
PubChem CID130648379
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namebenzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate
SMILESCC1C(NC(=O)OCc2ccccc2)CCS1(=O)=O
InChIInChI=1S/C13H17NO4S/c1-10-12(7-8-19(10,16)17)14-13(15)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,14,15)
InChIKeyFNTVUTTUHGSPFM-UHFFFAOYSA-N
XLogP1.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
(1S,6S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylic acid
CID 7157276
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-[(3S,4S)-3-methyloxan-4-yl]carbamate
CID 59735018
(3S,4R)-1-methyl-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 66775278
benzyl N-[(2R,3R)-3-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 143231679
benzyl N-[(3S,4R)-4-methylpiperidin-3-yl]carbamate
CID 97357162
benzyl N-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]carbamate
CID 138980192

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate?
The IUPAC name of benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate (CID 130648379) is benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate?
The canonical SMILES for benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate is CC1C(NC(=O)OCc2ccccc2)CCS1(=O)=O.
What is the InChIKey of benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate?
The InChIKey is FNTVUTTUHGSPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10-12(7-8-19(10,16)17)14-13(15)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,14,15).
What are the key properties of benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate?
benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate has a molecular weight of 283.35 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-methyl-1,1-dioxothiolan-3-yl)carbamate is sourced from PubChem (CID 130648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).