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

C18H26N4O5 — CID 86726692

IUPACtert-butyl N-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)19-12-6-5-9-20(10-12)16-13-7-4-8-14(13)21(24)11-15(16)22(25)26/h11-12H,4-10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyBCXUIUYDNZVJRR-LBPRGKRZSA-N
MW378.43 g/mol
LogP2.21
Rot. Bonds3

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

tert-butyl N-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate (PubChem CID 86726692) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is tert-butyl N-[(3S)-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-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
PubChem CID86726692
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Nametert-butyl N-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)19-12-6-5-9-20(10-12)16-13-7-4-8-14(13)21(24)11-15(16)22(25)26/h11-12H,4-10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyBCXUIUYDNZVJRR-LBPRGKRZSA-N
XLogP2.21
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3S)-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-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate (CID 86726692) is tert-butyl N-[(3S)-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-[(3S)-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-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2c([N+](=O)[O-])c[n+]([O-])c3c2CCC3)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
The InChIKey is BCXUIUYDNZVJRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-18(2,3)27-17(23)19-12-6-5-9-20(10-12)16-13-7-4-8-14(13)21(24)11-15(16)22(25)26/h11-12H,4-10H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-nitro-1-oxido-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-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 378.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-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 86726692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).