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

C16H22N4O5 — CID 90284572

IUPAC[(3R,5S)-4-hydroxy-4,5-dimethyl-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(C)O
InChIInChI=1S/C16H22N4O5/c1-9-6-18-8-16(15(9,2)22,25-14(17)21)13-10-4-3-5-11(10)19-7-12(13)20(23)24/h7,9,18,22H,3-6,8H2,1-2H3,(H2,17,21)/t9-,15?,16-/m0/s1
InChIKeyKDRAQDNCHLMJJU-WSGMFOEJSA-N
MW350.38 g/mol
LogP0.76
Rot. Bonds3

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

[(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate (PubChem CID 90284572) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate
PubChem CID90284572
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name[(3R,5S)-4-hydroxy-4,5-dimethyl-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(C)O
InChIInChI=1S/C16H22N4O5/c1-9-6-18-8-16(15(9,2)22,25-14(17)21)13-10-4-3-5-11(10)19-7-12(13)20(23)24/h7,9,18,22H,3-6,8H2,1-2H3,(H2,17,21)/t9-,15?,16-/m0/s1
InChIKeyKDRAQDNCHLMJJU-WSGMFOEJSA-N
XLogP0.76
TPSA140.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The IUPAC name of [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate (CID 90284572) is [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate.
What is the SMILES notation for [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The canonical SMILES for [(3R,5S)-4-hydroxy-4,5-dimethyl-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(C)O.
What is the InChIKey of [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
The InChIKey is KDRAQDNCHLMJJU-WSGMFOEJSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-9-6-18-8-16(15(9,2)22,25-14(17)21)13-10-4-3-5-11(10)19-7-12(13)20(23)24/h7,9,18,22H,3-6,8H2,1-2H3,(H2,17,21)/t9-,15?,16-/m0/s1.
What are the key properties of [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate?
[(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate has a molecular weight of 350.38 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-4-hydroxy-4,5-dimethyl-3-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl] carbamate is sourced from PubChem (CID 90284572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).