methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate

C19H24N2O8S — CID 168934340

IUPACmethyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H24N2O8S/c1-19(2,3)29-18(23)20(15-7-5-6-13(12-15)17(22)28-4)30(26,27)16-10-8-14(9-11-16)21(24)25/h5,7-11,13,15H,6,12H2,1-4H3/t13-,15-/m1/s1
InChIKeyHIRAJDAOEQKRIG-UKRRQHHQSA-N
MW440.47 g/mol
LogP3.03
Rot. Bonds5

About methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate (PubChem CID 168934340) has the molecular formula C19H24N2O8S and a molecular weight of 440.47 g/mol. Its IUPAC name is methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
PubChem CID168934340
Molecular FormulaC19H24N2O8S
Molecular Weight440.47 g/mol
Exact Mass440.13
IUPAC Namemethyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C19H24N2O8S/c1-19(2,3)29-18(23)20(15-7-5-6-13(12-15)17(22)28-4)30(26,27)16-10-8-14(9-11-16)21(24)25/h5,7-11,13,15H,6,12H2,1-4H3/t13-,15-/m1/s1
InChIKeyHIRAJDAOEQKRIG-UKRRQHHQSA-N
XLogP3.03
TPSA133.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 177068121
CID 177068121
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
methyl 3-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitroanilino]cyclobutane-1-carboxylate
CID 170749009
trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
CID 140810486
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058
tert-butyl N-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-[(1S,2S,5R,8R)-4-(4-methylphenyl)sulfonyl-6-oxo-11-oxa-4-azatricyclo[6.2.1.01,5]undec-9-en-2-yl]-N-(4-nitrophenyl)sulfonylcarbamate
CID 53254308
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
methyl 2-acetyloxy-6-(4-nitrophenyl)cyclohex-3-ene-1-carboxylate
CID 3658740
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
tert-butyl N-methyl-N-[2-[(4-nitrophenyl)methylsulfonylamino]ethyl]carbamate
CID 52872862

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate (CID 168934340) is methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@@H](N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate?
The InChIKey is HIRAJDAOEQKRIG-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H24N2O8S/c1-19(2,3)29-18(23)20(15-7-5-6-13(12-15)17(22)28-4)30(26,27)16-10-8-14(9-11-16)21(24)25/h5,7-11,13,15H,6,12H2,1-4H3/t13-,15-/m1/s1.
What are the key properties of methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate has a molecular weight of 440.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-[(2-methylpropan-2-yl)oxycarbonyl-(4-nitrophenyl)sulfonylamino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 168934340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).