tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate

C19H27N3O6 — CID 59846748

IUPACtert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C19H27N3O6/c1-12-10-15(16(22(25)26)11-14(12)17(23)27-5)20-13-6-8-21(9-7-13)18(24)28-19(2,3)4/h10-11,13,20H,6-9H2,1-5H3
InChIKeyOCZNYSQCEDIGTD-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.50
Rot. Bonds4

About tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 59846748) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
PubChem CID59846748
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIInChI=1S/C19H27N3O6/c1-12-10-15(16(22(25)26)11-14(12)17(23)27-5)20-13-6-8-21(9-7-13)18(24)28-19(2,3)4/h10-11,13,20H,6-9H2,1-5H3
InChIKeyOCZNYSQCEDIGTD-UHFFFAOYSA-N
XLogP3.50
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 75487542
tert-butyl 4-(5-bromo-3-methoxycarbonyl-2-methylanilino)piperidine-1-carboxylate
CID 70872672
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-[3-methoxycarbonyl-2-methyl-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 86719530
CID 123488371
CID 123488371
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate (CID 59846748) is tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)cc1C.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is OCZNYSQCEDIGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-12-10-15(16(22(25)26)11-14(12)17(23)27-5)20-13-6-8-21(9-7-13)18(24)28-19(2,3)4/h10-11,13,20H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 393.44 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 59846748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).