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

C19H28N4O5 — CID 86726722

IUPACtert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2c([N+](=O)[O-])cnc3c2CCC3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H28N4O5/c1-11-9-22(10-14(17(11)24)21-18(25)28-19(2,3)4)16-12-6-5-7-13(12)20-8-15(16)23(26)27/h8,11,14,17,24H,5-7,9-10H2,1-4H3,(H,21,25)/t11-,14+,17+/m0/s1
InChIKeyVAMFHBKSUFFSLS-FABXCBLPSA-N
MW392.46 g/mol
LogP2.19
Rot. Bonds3

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

tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate (PubChem CID 86726722) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
PubChem CID86726722
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Nametert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2c([N+](=O)[O-])cnc3c2CCC3)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C19H28N4O5/c1-11-9-22(10-14(17(11)24)21-18(25)28-19(2,3)4)16-12-6-5-7-13(12)20-8-15(16)23(26)27/h8,11,14,17,24H,5-7,9-10H2,1-4H3,(H,21,25)/t11-,14+,17+/m0/s1
InChIKeyVAMFHBKSUFFSLS-FABXCBLPSA-N
XLogP2.19
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
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 tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate (CID 86726722) is tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-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-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate is C[C@H]1CN(c2c([N+](=O)[O-])cnc3c2CCC3)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-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
The InChIKey is VAMFHBKSUFFSLS-FABXCBLPSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-11-9-22(10-14(17(11)24)21-18(25)28-19(2,3)4)16-12-6-5-7-13(12)20-8-15(16)23(26)27/h8,11,14,17,24H,5-7,9-10H2,1-4H3,(H,21,25)/t11-,14+,17+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R,5S)-4-hydroxy-5-methyl-1-(3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate has a molecular weight of 392.46 g/mol, XLogP of 2.19, 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-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 86726722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).