tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

C15H21BrN4O4 — CID 68897720

IUPACtert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(21)19-6-4-10(5-7-19)18-13-11(16)8-17-9-12(13)20(22)23/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyNCRHMLGTVCMLFU-UHFFFAOYSA-N
MW401.26 g/mol
LogP3.56
Rot. Bonds3

About tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 68897720) has the molecular formula C15H21BrN4O4 and a molecular weight of 401.26 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID68897720
Molecular FormulaC15H21BrN4O4
Molecular Weight401.26 g/mol
Exact Mass400.07
IUPAC Nametert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(21)19-6-4-10(5-7-19)18-13-11(16)8-17-9-12(13)20(22)23/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyNCRHMLGTVCMLFU-UHFFFAOYSA-N
XLogP3.56
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.56
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-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
4-[(3-bromo-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxamide
CID 103519286
tert-butyl 4-[(6-bromopyrazin-2-yl)amino]piperidine-1-carboxylate
CID 155098015
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
CID 67130835
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
3-bromo-N-(1,1-dioxothian-4-yl)-5-nitropyridin-4-amine
CID 103519265
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[(2-chloro-5-ethoxycarbonyl-3-nitro-4-pyridinyl)amino]azepane-1-carboxylate
CID 59291839

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate (CID 68897720) is tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2c(Br)cncc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is NCRHMLGTVCMLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4O4/c1-15(2,3)24-14(21)19-6-4-10(5-7-19)18-13-11(16)8-17-9-12(13)20(22)23/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68897720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).