[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

C14H18N2O7S — CID 118151902

IUPAC[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O7S/c15-24(19,20)21-9-12-13(23-14(22-12)7-3-4-8-14)10-5-1-2-6-11(10)16(17)18/h1-2,5-6,12-13H,3-4,7-9H2,(H2,15,19,20)/t12-,13-/m1/s1
InChIKeyPWLOBFIKXWTAKE-CHWSQXEVSA-N
MW358.37 g/mol
LogP1.54
Rot. Bonds5

About [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate

[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (PubChem CID 118151902) has the molecular formula C14H18N2O7S and a molecular weight of 358.37 g/mol. Its IUPAC name is [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.

Molecular Properties

Compound Name[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
PubChem CID118151902
Molecular FormulaC14H18N2O7S
Molecular Weight358.37 g/mol
Exact Mass358.08
IUPAC Name[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O7S/c15-24(19,20)21-9-12-13(23-14(22-12)7-3-4-8-14)10-5-1-2-6-11(10)16(17)18/h1-2,5-6,12-13H,3-4,7-9H2,(H2,15,19,20)/t12-,13-/m1/s1
InChIKeyPWLOBFIKXWTAKE-CHWSQXEVSA-N
XLogP1.54
TPSA130.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methanol
CID 129084809
[5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 90027926
[(4S,5S)-5-(2-nitrophenyl)-2-phenyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 118151766
2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 151291295
methyl (2S,3R)-2-(2-nitrophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151823
[(2S,3S)-2-[(2-chlorophenyl)methyl]-1,4-dioxaspiro[4.5]decan-3-yl]methyl sulfamate
CID 118151907
(2R,3S)-3-methyl-2-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonane-3-carboxylic acid
CID 118379215
(4R,5R)-4-(2-nitrophenyl)-2-oxo-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129084912
3-(2-nitrophenyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 175793938
[3-(2-methylphenyl)-1,4-dioxaspiro[4.5]decan-2-yl]methylsulfamic acid
CID 129068517
2-[(3R)-3-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decan-2-yl]ethyl 2,2-dimethylpropanoate
CID 144861581
methyl N-[2,2-diethyl-5-(2-nitrophenyl)-1,3-dioxolan-4-yl]sulfamate
CID 175002722

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The IUPAC name of [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate (CID 118151902) is [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate.
What is the SMILES notation for [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The canonical SMILES for [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is NS(=O)(=O)OC[C@H]1OC2(CCCC2)O[C@@H]1c1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
The InChIKey is PWLOBFIKXWTAKE-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H18N2O7S/c15-24(19,20)21-9-12-13(23-14(22-12)7-3-4-8-14)10-5-1-2-6-11(10)16(17)18/h1-2,5-6,12-13H,3-4,7-9H2,(H2,15,19,20)/t12-,13-/m1/s1.
What are the key properties of [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate?
[(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate has a molecular weight of 358.37 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(2-nitrophenyl)-1,4-dioxaspiro[4.4]nonan-2-yl]methyl sulfamate is sourced from PubChem (CID 118151902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).