tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate

C19H28N4O6 — CID 86726723

IUPACtert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H28N4O6/c1-11-8-21(9-13(17(11)24)20-18(25)29-19(2,3)4)16-12-6-5-7-14(12)22(26)10-15(16)23(27)28/h10-11,13,17,24H,5-9H2,1-4H3,(H,20,25)/t11-,13+,17+/m0/s1
InChIKeyBUTKSBQQZCXFPL-XTQGRXLLSA-N
MW408.46 g/mol
LogP1.43
Rot. Bonds3

About tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate (PubChem CID 86726723) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
PubChem CID86726723
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Nametert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H28N4O6/c1-11-8-21(9-13(17(11)24)20-18(25)29-19(2,3)4)16-12-6-5-7-14(12)22(26)10-15(16)23(27)28/h10-11,13,17,24H,5-9H2,1-4H3,(H,20,25)/t11-,13+,17+/m0/s1
InChIKeyBUTKSBQQZCXFPL-XTQGRXLLSA-N
XLogP1.43
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate (CID 86726723) is tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate is C[C@H]1CN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
The InChIKey is BUTKSBQQZCXFPL-XTQGRXLLSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-11-8-21(9-13(17(11)24)20-18(25)29-19(2,3)4)16-12-6-5-7-14(12)22(26)10-15(16)23(27)28/h10-11,13,17,24H,5-9H2,1-4H3,(H,20,25)/t11-,13+,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate has a molecular weight of 408.46 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86726723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).