tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate

C21H32N4O9S — CID 143367493

IUPACtert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
SMILESCNC(=O)OC(C)(C)C.COC(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O7S.C6H13NO2/c1-25-14(19)9-16-15(20)11-3-2-8-17(10-11)26(23,24)13-6-4-12(5-7-13)18(21)22;1-6(2,3)9-5(8)7-4/h4-7,11H,2-3,8-10H2,1H3,(H,16,20);1-4H3,(H,7,8)
InChIKeyQJBUSENLQXMCBX-UHFFFAOYSA-N
MW516.57 g/mol
LogP1.43
Rot. Bonds6

About tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate

tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate (PubChem CID 143367493) has the molecular formula C21H32N4O9S and a molecular weight of 516.57 g/mol. Its IUPAC name is tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
PubChem CID143367493
Molecular FormulaC21H32N4O9S
Molecular Weight516.57 g/mol
Exact Mass516.19
IUPAC Nametert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate
SMILESCNC(=O)OC(C)(C)C.COC(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O7S.C6H13NO2/c1-25-14(19)9-16-15(20)11-3-2-8-17(10-11)26(23,24)13-6-4-12(5-7-13)18(21)22;1-6(2,3)9-5(8)7-4/h4-7,11H,2-3,8-10H2,1H3,(H,16,20);1-4H3,(H,7,8)
InChIKeyQJBUSENLQXMCBX-UHFFFAOYSA-N
XLogP1.43
TPSA174.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119351477
(3R)-N-(2-amino-2-oxoethyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 9297102
[(2R)-2-methylpiperidin-1-yl]-[(3R)-1-(4-nitrophenyl)sulfonylpiperidin-3-yl]methanone
CID 6550021
(3S)-1-(4-tert-butylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 7441886
methyl 2-[[5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carbonyl]amino]acetate
CID 45492118
(3R)-1-(4-methoxyphenyl)sulfonyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
CID 9302223
(3R)-N-[2-(cyclopropylamino)-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 41091084
methyl 2-[3-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]phenyl]acetate
CID 68847182
1-(4-nitrophenyl)sulfonyl-N-piperidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119424562
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
tert-butyl N-[2-[[(3R)-1-ethylsulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 52508323
1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 47140984

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate?
The IUPAC name of tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate (CID 143367493) is tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate.
What is the SMILES notation for tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate?
The canonical SMILES for tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate is CNC(=O)OC(C)(C)C.COC(=O)CNC(=O)C1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate?
The InChIKey is QJBUSENLQXMCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O7S.C6H13NO2/c1-25-14(19)9-16-15(20)11-3-2-8-17(10-11)26(23,24)13-6-4-12(5-7-13)18(21)22;1-6(2,3)9-5(8)7-4/h4-7,11H,2-3,8-10H2,1H3,(H,16,20);1-4H3,(H,7,8).
What are the key properties of tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate?
tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate has a molecular weight of 516.57 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methylcarbamate;methyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]acetate is sourced from PubChem (CID 143367493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).