tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide

C33H36N6O8 — CID 159954542

IUPACtert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide
SMILESC=Cc1cccc(C(N)=O)c1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H28N4O5.C9H8N2O3/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32;1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29);2-5H,1H2,(H2,10,12)/b26-14+;/t18-;/m1./s1
InChIKeyOCNUSCFQFYDABV-MODMILIXSA-N
MW644.69 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide

tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide (PubChem CID 159954542) has the molecular formula C33H36N6O8 and a molecular weight of 644.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide
PubChem CID159954542
Molecular FormulaC33H36N6O8
Molecular Weight644.69 g/mol
Exact Mass644.26
IUPAC Nametert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide
SMILESC=Cc1cccc(C(N)=O)c1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1
InChIInChI=1S/C24H28N4O5.C9H8N2O3/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32;1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29);2-5H,1H2,(H2,10,12)/b26-14+;/t18-;/m1./s1
InChIKeyOCNUSCFQFYDABV-MODMILIXSA-N
XLogP5.90
TPSA214.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate
CID 146663306
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 171776278
tert-butyl 3-[4-[(3-carbamoyl-2-nitrophenyl)methylamino]phenyl]piperidine-1-carboxylate
CID 175563817
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
dilithium;disodium;tert-butyl (3S)-3-[4-[(2-azido-3-methoxycarbonylphenyl)methylideneamino]phenyl]piperidine-1-carboxylate;tert-butyl (3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate;copper;bis(4-cyclohexylaniline);ethanesulfonic acid;methane;methyl 2-azido-3-formylbenzoate;tris(4-methylbenzenesulfonic acid);methyl 3-formyl-2-nitrobenzoate;methyl 2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate;2-[4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]phenyl]indazole-7-carboxylate;tris(2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide);bis(trifluoromethanesulfonic acid);azide;dihydroxide;tetrahydrate
CID 161079429
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[2-amino-6-(2-ethenyl-6-hydroxyphenyl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 135618237
tert-butyl (3S)-3-(4-isocyanatophenyl)pyrrolidine-1-carboxylate
CID 87320464
tert-butyl 5-(4-isocyanatophenyl)azocane-1-carboxylate
CID 163955453
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide?
The IUPAC name of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide (CID 159954542) is tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide.
What is the SMILES notation for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide?
The canonical SMILES for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide is C=Cc1cccc(C(N)=O)c1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCC[C@@H](c2ccc(/N=C/c3cccc(C(N)=O)c3[N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide?
The InChIKey is OCNUSCFQFYDABV-MODMILIXSA-N. The full InChI is InChI=1S/C24H28N4O5.C9H8N2O3/c1-24(2,3)33-23(30)27-13-5-7-18(15-27)16-9-11-19(12-10-16)26-14-17-6-4-8-20(22(25)29)21(17)28(31)32;1-2-6-4-3-5-7(9(10)12)8(6)11(13)14/h4,6,8-12,14,18H,5,7,13,15H2,1-3H3,(H2,25,29);2-5H,1H2,(H2,10,12)/b26-14+;/t18-;/m1./s1.
What are the key properties of tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide?
tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide has a molecular weight of 644.69 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-[(3-carbamoyl-2-nitrophenyl)methylideneamino]phenyl]piperidine-1-carboxylate;3-ethenyl-2-nitrobenzamide is sourced from PubChem (CID 159954542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).