methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate

C13H19NO5S — CID 175002697

IUPACmethyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1C
InChIInChI=1S/C13H19NO5S/c1-9-7-5-6-8-10(9)11-12(14-20(15,16)17-4)19-13(2,3)18-11/h5-8,11-12,14H,1-4H3/t11-,12-/m1/s1
InChIKeyZPLDLEFYMUBXQR-VXGBXAGGSA-N
MW301.36 g/mol
LogP1.63
Rot. Bonds4

About methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate

methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate (PubChem CID 175002697) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate.

Molecular Properties

Compound Namemethyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
PubChem CID175002697
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Namemethyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate
SMILESCOS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1C
InChIInChI=1S/C13H19NO5S/c1-9-7-5-6-8-10(9)11-12(14-20(15,16)17-4)19-13(2,3)18-11/h5-8,11-12,14H,1-4H3/t11-,12-/m1/s1
InChIKeyZPLDLEFYMUBXQR-VXGBXAGGSA-N
XLogP1.63
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[5-(2-aminophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002719
methyl N-[(4R,5R)-5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175002760
methyl N-[(4R,5S)-5-(2-chloro-4-methyl-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]sulfamate
CID 175000157
methyl N-(2,2-diethyl-5-phenyl-1,3-dioxolan-4-yl)sulfamate
CID 175000162
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
[2-methyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl] N-methylsulfamate
CID 72705657
2-(methoxymethyl)-3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decane
CID 123915019
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
3-methoxy-1-methyl-6-(2-methylphenyl)cyclohexa-2,4-dien-1-amine
CID 70408747
methyl (4R,5S,6R)-2,2,4-trimethyl-6-phenyl-1,3-dioxane-5-carboxylate
CID 11265546
methyl 2-[(4S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]acetate
CID 71088677

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate?
The IUPAC name of methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate (CID 175002697) is methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate.
What is the SMILES notation for methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate?
The canonical SMILES for methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate is COS(=O)(=O)N[C@@H]1OC(C)(C)O[C@@H]1c1ccccc1C.
What is the InChIKey of methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate?
The InChIKey is ZPLDLEFYMUBXQR-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9-7-5-6-8-10(9)11-12(14-20(15,16)17-4)19-13(2,3)18-11/h5-8,11-12,14H,1-4H3/t11-,12-/m1/s1.
What are the key properties of methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate?
methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate has a molecular weight of 301.36 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4R,5R)-2,2-dimethyl-5-(2-methylphenyl)-1,3-dioxolan-4-yl]sulfamate is sourced from PubChem (CID 175002697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).