benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate

C20H19N3O6S — CID 101481463

IUPACbenzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESC[C@@H]1[C@@H]2[C@H](C=CN1C(=O)OCc1ccccc1)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O6S/c1-14-19-18(11-12-21(14)20(24)29-13-15-5-3-2-4-6-15)22(19)30(27,28)17-9-7-16(8-10-17)23(25)26/h2-12,14,18-19H,13H2,1H3/t14-,18+,19-,22?/m1/s1
InChIKeyZCNMMYLXKBPKSE-QQUDGMTESA-N
MW429.45 g/mol
LogP2.89
Rot. Bonds5

About benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate

benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate (PubChem CID 101481463) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
PubChem CID101481463
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Namebenzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate
SMILESC[C@@H]1[C@@H]2[C@H](C=CN1C(=O)OCc1ccccc1)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N3O6S/c1-14-19-18(11-12-21(14)20(24)29-13-15-5-3-2-4-6-15)22(19)30(27,28)17-9-7-16(8-10-17)23(25)26/h2-12,14,18-19H,13H2,1H3/t14-,18+,19-,22?/m1/s1
InChIKeyZCNMMYLXKBPKSE-QQUDGMTESA-N
XLogP2.89
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(4-nitrophenyl)sulfonyl-2-(phenylmethoxymethyl)-3-oxa-7-azabicyclo[4.1.0]hept-4-ene
CID 102409241
benzyl (2R,3S,6R)-6-methoxy-2-methyl-3-[(4-nitrophenyl)sulfonylamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101481458
benzyl (2R,3S,4R)-3-hydroxy-2-methyl-4-phenylsulfanyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 102189316
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(2S,4S)-1-[(4-nitrophenyl)methoxycarbonyl]-4-sulfanylpyrrolidine-2-carboxylic acid
CID 87883694
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
benzyl (3S,4R)-3-fluoro-4-(4-nitrobenzoyl)oxypiperidine-1-carboxylate
CID 129278094
[(2R,3R)-3-benzyl-1-(4-nitrophenyl)sulfonyl-4-oxoazetidin-2-yl]methyl benzoate
CID 15857496
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 170323393
dibenzyl 2-[(E)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]propanedioate
CID 101430342
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
dibenzyl (1S,4R,5R)-5-(4-nitrophenoxy)-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 102254937

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The IUPAC name of benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate (CID 101481463) is benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate.
What is the SMILES notation for benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The canonical SMILES for benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate is C[C@@H]1[C@@H]2[C@H](C=CN1C(=O)OCc1ccccc1)N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate?
The InChIKey is ZCNMMYLXKBPKSE-QQUDGMTESA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-14-19-18(11-12-21(14)20(24)29-13-15-5-3-2-4-6-15)22(19)30(27,28)17-9-7-16(8-10-17)23(25)26/h2-12,14,18-19H,13H2,1H3/t14-,18+,19-,22?/m1/s1.
What are the key properties of benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate?
benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate has a molecular weight of 429.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2R,6S)-2-methyl-7-(4-nitrophenyl)sulfonyl-3,7-diazabicyclo[4.1.0]hept-4-ene-3-carboxylate is sourced from PubChem (CID 101481463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).