dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate

C19H23NO4 — CID 177389685

IUPACdimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C[C@@H]2CCC[C@H]12
InChIInChI=1S/C19H23NO4/c1-23-18(21)16-15-10-6-9-14(15)12-20(17(16)19(22)24-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyJKWKRYAONHWAHU-GJZGRUSLSA-N
MW329.40 g/mol
LogP2.52
Rot. Bonds4

About dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate

dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate (PubChem CID 177389685) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate
PubChem CID177389685
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namedimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C[C@@H]2CCC[C@H]12
InChIInChI=1S/C19H23NO4/c1-23-18(21)16-15-10-6-9-14(15)12-20(17(16)19(22)24-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyJKWKRYAONHWAHU-GJZGRUSLSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate with MolForge

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Related Compounds

Methyl 5-methyl-7-phenyl-2,3,8,8a-tetrahydro-7H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
CID 375830
Diethyl 1-benzyl-4-oxo-2,3-dihydropyridine-5,6-dicarboxylate
CID 44825764
tert-butyl (5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 21678452
Dimethyl 1-benzyl-5-methyl-4,5-dihydroazepine-2,3-dicarboxylate
CID 11461200
Dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate
CID 101218036
dimethyl (E)-2-[(2S)-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidin-1-yl]-3-[(1S)-1-phenylprop-2-enyl]but-2-enedioate
CID 134846518
ethyl (4S)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134923911
ethyl (4R)-8-benzyl-3,5,11-trimethyl-13-oxo-12-oxa-3,8-diazatricyclo[7.4.0.02,6]trideca-1(9),10-diene-4-carboxylate
CID 134924965
dimethyl 1-benzyl-4-methyl-4H-pyridine-2,3-dicarboxylate
CID 135003357
Dimethyl 36-azanonadecacyclo[27.22.1.02,27.03,8.04,51.07,11.09,26.010,15.014,18.016,25.017,22.021,32.023,31.024,28.030,47.033,46.036,45.039,44.048,52]dopentaconta-2,4(51),5,7(11),8,10(15),12,14(18),16,19,21,23,25,27,29,31,34,37,39,41,43,47,49-tricosaene-34,35-dicarboxylate
CID 135003801
dimethyl 1-benzyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 135004819
dimethyl 1-butyl-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 135008022

Frequently Asked Questions

What is the IUPAC name of dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate?
The IUPAC name of dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate (CID 177389685) is dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate?
The canonical SMILES for dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(Cc2ccccc2)C[C@@H]2CCC[C@H]12.
What is the InChIKey of dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate?
The InChIKey is JKWKRYAONHWAHU-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H23NO4/c1-23-18(21)16-15-10-6-9-14(15)12-20(17(16)19(22)24-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate?
dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,7aR)-2-benzyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyridine-3,4-dicarboxylate is sourced from PubChem (CID 177389685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).