(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate

C13H17N3O7S — CID 139463055

IUPAC(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
SMILESNS(=O)(=O)[C@@H]1C[C@H](O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O7S/c14-24(21,22)12-5-11(17)6-15(7-12)13(18)23-8-9-1-3-10(4-2-9)16(19)20/h1-4,11-12,17H,5-8H2,(H2,14,21,22)/t11-,12+/m0/s1
InChIKeyNMGPPNUZXIIHIP-NWDGAFQWSA-N
MW359.36 g/mol
LogP-0.04
Rot. Bonds4

About (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate

(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate (PubChem CID 139463055) has the molecular formula C13H17N3O7S and a molecular weight of 359.36 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
PubChem CID139463055
Molecular FormulaC13H17N3O7S
Molecular Weight359.36 g/mol
Exact Mass359.08
IUPAC Name(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate
SMILESNS(=O)(=O)[C@@H]1C[C@H](O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C13H17N3O7S/c14-24(21,22)12-5-11(17)6-15(7-12)13(18)23-8-9-1-3-10(4-2-9)16(19)20/h1-4,11-12,17H,5-8H2,(H2,14,21,22)/t11-,12+/m0/s1
InChIKeyNMGPPNUZXIIHIP-NWDGAFQWSA-N
XLogP-0.04
TPSA153.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
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

bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(3R)-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-3-yl]pyrrolidine-1-carboxylate
CID 10673368
(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfamoylpyrrolidine-1-carboxylate;(4-nitrophenyl)methyl 2-(dimethylcarbamoyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 161170594
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
(4-nitrophenyl)methyl (2S,4R)-2-[(carbamoylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 56617601
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200
prop-2-enyl 4-[(2S,4R)-4-hydroxy-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 139709258
(4-nitrophenyl)methyl 3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 152747110
(4-nitrophenyl)methyl (2S,4R)-4-hydroxy-2-[(1R)-1-hydroxy-3-[(4-nitrophenyl)methoxycarbonylamino]propyl]pyrrolidine-1-carboxylate
CID 11800078

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate (CID 139463055) is (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate is NS(=O)(=O)[C@@H]1C[C@H](O)CN(C(=O)OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate?
The InChIKey is NMGPPNUZXIIHIP-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17N3O7S/c14-24(21,22)12-5-11(17)6-15(7-12)13(18)23-8-9-1-3-10(4-2-9)16(19)20/h1-4,11-12,17H,5-8H2,(H2,14,21,22)/t11-,12+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate?
(4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate has a molecular weight of 359.36 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3S,5R)-3-hydroxy-5-sulfamoylpiperidine-1-carboxylate is sourced from PubChem (CID 139463055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).