(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate

C16H23N3O5 — CID 175102886

IUPAC(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate
SMILESCC(C)(C)N(OC(=O)N1CCCCC1)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-16(2,3)18(24-15(21)17-9-5-4-6-10-17)14-11-12(20)7-8-13(14)19(22)23/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyAGZMQVVIHJISQJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.44
Rot. Bonds3

About (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate

(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate (PubChem CID 175102886) has the molecular formula C16H23N3O5 and a molecular weight of 337.38 g/mol. Its IUPAC name is (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate.

Molecular Properties

Compound Name(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate
PubChem CID175102886
Molecular FormulaC16H23N3O5
Molecular Weight337.38 g/mol
Exact Mass337.16
IUPAC Name(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate
SMILESCC(C)(C)N(OC(=O)N1CCCCC1)c1cc(O)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H23N3O5/c1-16(2,3)18(24-15(21)17-9-5-4-6-10-17)14-11-12(20)7-8-13(14)19(22)23/h7-8,11,20H,4-6,9-10H2,1-3H3
InChIKeyAGZMQVVIHJISQJ-UHFFFAOYSA-N
XLogP3.44
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.44
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

azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
tert-butyl pyrrolidine-1-carboxylate;2-nitro-4-(trifluoromethyl)phenol
CID 145268921
[2-(dimethylcarbamoyl)-4-nitro-5-sulfanylphenyl]methyl piperidine-1-carboxylate
CID 67916826
N-tert-butyl-N-(5-chloro-2-nitrobenzoyl)piperidine-1-carboxamide
CID 18587460
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
CID 103604579
(2,4-dinitrophenyl)methyl piperidine-1-carboxylate
CID 58710918
5-hydroxy-2-nitro-N-piperidin-1-ylbenzamide
CID 107076391
(2,4-dinitrophenyl) piperidine-1-carboxylate
CID 130386205
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
5-hydroxy-2-nitro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 107076483
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368

Frequently Asked Questions

What is the IUPAC name of (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate?
The IUPAC name of (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate (CID 175102886) is (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate.
What is the SMILES notation for (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate?
The canonical SMILES for (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate is CC(C)(C)N(OC(=O)N1CCCCC1)c1cc(O)ccc1[N+](=O)[O-].
What is the InChIKey of (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate?
The InChIKey is AGZMQVVIHJISQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5/c1-16(2,3)18(24-15(21)17-9-5-4-6-10-17)14-11-12(20)7-8-13(14)19(22)23/h7-8,11,20H,4-6,9-10H2,1-3H3.
What are the key properties of (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate?
(N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (N-tert-butyl-5-hydroxy-2-nitroanilino) piperidine-1-carboxylate is sourced from PubChem (CID 175102886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).