[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate

C15H22N4O4 — CID 174683157

IUPAC[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)17-14(20)23-12-5-4-8-18(10-12)13-7-6-11(9-16-13)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyFBUATMVYTGCQEZ-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.48
Rot. Bonds3

About [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate

[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate (PubChem CID 174683157) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
PubChem CID174683157
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCCN(c2ccc([N+](=O)[O-])cn2)C1
InChIInChI=1S/C15H22N4O4/c1-15(2,3)17-14(20)23-12-5-4-8-18(10-12)13-7-6-11(9-16-13)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,20)
InChIKeyFBUATMVYTGCQEZ-UHFFFAOYSA-N
XLogP2.48
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.48
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 N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
(3R)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 30994170
[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl] N-tert-butylcarbamate
CID 91380231
[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methanol
CID 2859766
tert-butyl N-[[(3R)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174632
[(3S)-1-(3-amino-4-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate
CID 174794058
methyl (3R,4S)-3-methyl-1-(5-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 125138651
[1-[2-(ethylamino)-6-methyl-3-nitro-4-pyridinyl]piperidin-3-yl] N-tert-butylcarbamate
CID 70975415
[1-(5-nitro-2-pyridinyl)piperidin-4-yl] propanoate
CID 91212834
N-[[1-(5-nitro-2-pyridinyl)piperidin-3-yl]methyl]methanesulfonamide
CID 42960358
(3S)-N-(4-bromophenyl)-1-(5-nitro-2-pyridinyl)piperidine-3-carboxamide
CID 29105857
3-[methyl-[1-(5-nitro-2-pyridinyl)piperidine-3-carbonyl]amino]propanoic acid
CID 82033164

Frequently Asked Questions

What is the IUPAC name of [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate (CID 174683157) is [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCCN(c2ccc([N+](=O)[O-])cn2)C1.
What is the InChIKey of [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate?
The InChIKey is FBUATMVYTGCQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-15(2,3)17-14(20)23-12-5-4-8-18(10-12)13-7-6-11(9-16-13)19(21)22/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,17,20).
What are the key properties of [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate?
[1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate has a molecular weight of 322.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-nitro-2-pyridinyl)piperidin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174683157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).