tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate

C22H31N3O6 — CID 59764542

IUPACtert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
SMILESC=Cc1cc(OC(C)C)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N3O6/c1-7-15-12-19(30-14(2)3)18(25(28)29)13-17(15)20(26)23-16-8-10-24(11-9-16)21(27)31-22(4,5)6/h7,12-14,16H,1,8-11H2,2-6H3,(H,23,26)
InChIKeyGNUFQKBRRDQFOV-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.15
Rot. Bonds6

About tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate (PubChem CID 59764542) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
PubChem CID59764542
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Nametert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
SMILESC=Cc1cc(OC(C)C)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31N3O6/c1-7-15-12-19(30-14(2)3)18(25(28)29)13-17(15)20(26)23-16-8-10-24(11-9-16)21(27)31-22(4,5)6/h7,12-14,16H,1,8-11H2,2-6H3,(H,23,26)
InChIKeyGNUFQKBRRDQFOV-UHFFFAOYSA-N
XLogP4.15
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
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'}

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Related Compounds

tert-butyl 4-(1-hydroxy-5-nitro-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 59764484
tert-butyl 4-(1-hydroxy-6-nitro-5-propan-2-yloxyisoindol-2-yl)piperidine-1-carboxylate
CID 91009823
tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide
CID 174584560
tert-butyl 4-[(2-amino-5-methylbenzoyl)amino]piperidine-1-carboxylate
CID 126455593
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 3-[(3-amino-4-propan-2-yloxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 171933166
tert-butyl 4-[[4-bromo-2-(difluoromethoxy)benzoyl]amino]piperidine-1-carboxylate
CID 170995670
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[(2-nitroacetyl)amino]piperidine-1-carboxylate
CID 108814591
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate (CID 59764542) is tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate is C=Cc1cc(OC(C)C)c([N+](=O)[O-])cc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate?
The InChIKey is GNUFQKBRRDQFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-7-15-12-19(30-14(2)3)18(25(28)29)13-17(15)20(26)23-16-8-10-24(11-9-16)21(27)31-22(4,5)6/h7,12-14,16H,1,8-11H2,2-6H3,(H,23,26).
What are the key properties of tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59764542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).