ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate

C19H27NO2 — CID 134844849

IUPACethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@H]1N(Cc1ccccc1)C[C@@H](C)C2
InChIInChI=1S/C19H27NO2/c1-3-22-18(21)19-11-7-10-17(19)20(13-15(2)12-19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3/t15-,17+,19+/m0/s1
InChIKeyRFUYOWXTAOKALI-KVSKMBFKSA-N
MW301.43 g/mol
LogP3.63
Rot. Bonds4

About ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate (PubChem CID 134844849) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate
PubChem CID134844849
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Nameethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@@]12CCC[C@H]1N(Cc1ccccc1)C[C@@H](C)C2
InChIInChI=1S/C19H27NO2/c1-3-22-18(21)19-11-7-10-17(19)20(13-15(2)12-19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3/t15-,17+,19+/m0/s1
InChIKeyRFUYOWXTAOKALI-KVSKMBFKSA-N
XLogP3.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate with MolForge

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Related Compounds

Ethyl 1-(2-methylbenzyl)-3-piperidinecarboxylate
CID 2837947
Ethyl 3-benzyl-1-cyclopentyl-3-piperidinecarboxylate
CID 16187635
Butaverine
CID 189889
Ethyl 3-benzyl-8-oxo-3-azabicyclo(3.2.1)octane-1-carboxylate
CID 45792219
Ethyl 1-benzylpiperidine-3-carboxylate
CID 2736370
Ethyl 1-(4-ethylbenzyl)piperidine-3-carboxylate
CID 2837868
Ethyl1-[(3-methylphenyl)methyl]piperidine-3-carboxylate
CID 2838204
ethyl 2-[(2S)-1-[(1R)-1-phenylethyl]piperidin-2-yl]acetate
CID 11391717
methyl (2S,3S)-2-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 69855279
Methyl 2-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 77730172
ethyl (3S,4aS,7aR)-1-benzyl-3-fluoro-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 176161758
ethyl (4aS,7aR)-1-benzyl-3-fluoro-2-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridine-4a-carboxylate
CID 176161780

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate (CID 134844849) is ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@@]12CCC[C@H]1N(Cc1ccccc1)C[C@@H](C)C2.
What is the InChIKey of ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is RFUYOWXTAOKALI-KVSKMBFKSA-N. The full InChI is InChI=1S/C19H27NO2/c1-3-22-18(21)19-11-7-10-17(19)20(13-15(2)12-19)14-16-8-5-4-6-9-16/h4-6,8-9,15,17H,3,7,10-14H2,1-2H3/t15-,17+,19+/m0/s1.
What are the key properties of ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 134844849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).