benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

C16H19NO3 — CID 58739371

IUPACbenzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESO=C1CC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]12
InChIInChI=1S/C16H19NO3/c18-15-7-6-13-10-17(9-8-14(13)15)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-/m0/s1
InChIKeySUAWDPDZLQMQAY-KBPBESRZSA-N
MW273.33 g/mol
LogP2.62
Rot. Bonds2

About benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate

benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (PubChem CID 58739371) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
PubChem CID58739371
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namebenzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
SMILESO=C1CC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]12
InChIInChI=1S/C16H19NO3/c18-15-7-6-13-10-17(9-8-14(13)15)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-/m0/s1
InChIKeySUAWDPDZLQMQAY-KBPBESRZSA-N
XLogP2.62
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate with MolForge

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Related Compounds

benzyl (4aS,7aS)-7-oxo-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 86591297
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl (4aR,8aR)-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-2-carboxylate
CID 23255909
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
4-oxo-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 53249825
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl 6-oxo-1,3,4,4a,5,7,8,8a-octahydro-2,7-naphthyridine-2-carboxylate
CID 178189688
1-phenylmethoxycarbonylpyrrolidine-3-carboxylate
CID 74447193
benzyl (3S)-3-carbonochloridoylpyrrolidine-1-carboxylate
CID 125117165

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The IUPAC name of benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate (CID 58739371) is benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate.
What is the SMILES notation for benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The canonical SMILES for benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is O=C1CC[C@H]2CN(C(=O)OCc3ccccc3)CC[C@H]12.
What is the InChIKey of benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
The InChIKey is SUAWDPDZLQMQAY-KBPBESRZSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15-7-6-13-10-17(9-8-14(13)15)16(19)20-11-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2/t13-,14-/m0/s1.
What are the key properties of benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate?
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate is sourced from PubChem (CID 58739371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).