[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate

C15H20N4O4 — CID 90284600

IUPAC[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
SMILESC[C@H]1CNC[C@@](OC(N)=O)(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C15H20N4O4/c1-9-5-15(8-17-6-9,23-14(16)20)13-10-3-2-4-11(10)18-7-12(13)19(21)22/h7,9,17H,2-6,8H2,1H3,(H2,16,20)/t9-,15-/m1/s1
InChIKeyIFPGCPWQBJQROO-RFAUZJTJSA-N
MW320.35 g/mol
LogP1.40
Rot. Bonds3

About [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate

[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate (PubChem CID 90284600) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
PubChem CID90284600
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
SMILESC[C@H]1CNC[C@@](OC(N)=O)(c2c([N+](=O)[O-])cnc3c2CCC3)C1
InChIInChI=1S/C15H20N4O4/c1-9-5-15(8-17-6-9,23-14(16)20)13-10-3-2-4-11(10)18-7-12(13)19(21)22/h7,9,17H,2-6,8H2,1H3,(H2,16,20)/t9-,15-/m1/s1
InChIKeyIFPGCPWQBJQROO-RFAUZJTJSA-N
XLogP1.40
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The IUPAC name of [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate (CID 90284600) is [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate is C[C@H]1CNC[C@@](OC(N)=O)(c2c([N+](=O)[O-])cnc3c2CCC3)C1.
What is the InChIKey of [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The InChIKey is IFPGCPWQBJQROO-RFAUZJTJSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9-5-15(8-17-6-9,23-14(16)20)13-10-3-2-4-11(10)18-7-12(13)19(21)22/h7,9,17H,2-6,8H2,1H3,(H2,16,20)/t9-,15-/m1/s1.
What are the key properties of [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
[(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate has a molecular weight of 320.35 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-methyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90284600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).