tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate

C16H23ClN4O4 — CID 86673552

IUPACtert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCc1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H23ClN4O4/c1-10-8-12(13(21(23)24)14(17)18-10)20-7-5-6-11(9-20)19-15(22)25-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,22)/t11-/m1/s1
InChIKeyLKXQWWAYSXLEBV-LLVKDONJSA-N
MW370.84 g/mol
LogP3.45
Rot. Bonds3

About tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate (PubChem CID 86673552) has the molecular formula C16H23ClN4O4 and a molecular weight of 370.84 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
PubChem CID86673552
Molecular FormulaC16H23ClN4O4
Molecular Weight370.84 g/mol
Exact Mass370.14
IUPAC Nametert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate
SMILESCc1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(Cl)n1
InChIInChI=1S/C16H23ClN4O4/c1-10-8-12(13(21(23)24)14(17)18-10)20-7-5-6-11(9-20)19-15(22)25-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,22)/t11-/m1/s1
InChIKeyLKXQWWAYSXLEBV-LLVKDONJSA-N
XLogP3.45
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[3-amino-2-(ethylamino)-6-methyl-4-pyridinyl]piperidin-3-yl]carbamate
CID 70975709
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
tert-butyl N-[(3R)-1-(2-chloro-5-iodo-4-pyridinyl)piperidin-3-yl]carbamate
CID 172626606
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
tert-butyl N-[(3R)-1-(5-nitro-2-pyridinyl)piperidin-3-yl]carbamate
CID 97174007
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
tert-butyl N-[(3S)-1-[2-chloro-5-[hydroxy(methoxy)amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 130442292
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate (CID 86673552) is tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate is Cc1cc(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])c(Cl)n1.
What is the InChIKey of tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
The InChIKey is LKXQWWAYSXLEBV-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23ClN4O4/c1-10-8-12(13(21(23)24)14(17)18-10)20-7-5-6-11(9-20)19-15(22)25-16(2,3)4/h8,11H,5-7,9H2,1-4H3,(H,19,22)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate has a molecular weight of 370.84 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-(2-chloro-6-methyl-3-nitro-4-pyridinyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86673552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).