tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate

C17H26N4O5 — CID 169262186

IUPACtert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
SMILESCOc1cc(N2C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cn1
InChIInChI=1S/C17H26N4O5/c1-11-6-12(19-16(22)26-17(2,3)4)10-20(9-11)13-7-15(25-5)18-8-14(13)21(23)24/h7-8,11-12H,6,9-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyAFYAYYWQLVKWHQ-NEPJUHHUSA-N
MW366.42 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate (PubChem CID 169262186) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
PubChem CID169262186
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Nametert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
SMILESCOc1cc(N2C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cn1
InChIInChI=1S/C17H26N4O5/c1-11-6-12(19-16(22)26-17(2,3)4)10-20(9-11)13-7-15(25-5)18-8-14(13)21(23)24/h7-8,11-12H,6,9-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1
InChIKeyAFYAYYWQLVKWHQ-NEPJUHHUSA-N
XLogP2.74
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.74
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

[(3S,5R)-5-methyl-1-(2-methyl-5-nitro-4-pyridinyl)piperidin-3-yl]carbamic acid
CID 170318956
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3R,5S)-1-(5-cyanopyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329316
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
tert-butyl N-[(3R,5S)-1-(8-formylquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129241241
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[1-[3-[3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-5-nitrophenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 58865586
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate (CID 169262186) is tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate is COc1cc(N2C[C@H](C)C[C@H](NC(=O)OC(C)(C)C)C2)c([N+](=O)[O-])cn1.
What is the InChIKey of tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
The InChIKey is AFYAYYWQLVKWHQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-11-6-12(19-16(22)26-17(2,3)4)10-20(9-11)13-7-15(25-5)18-8-14(13)21(23)24/h7-8,11-12H,6,9-10H2,1-5H3,(H,19,22)/t11-,12+/m1/s1.
What are the key properties of tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,5R)-1-(2-methoxy-5-nitro-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 169262186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).