ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate

C24H34N2O4 — CID 11761469

IUPACethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O4/c1-5-29-22(27)19-13-15-25(16-18-10-7-6-8-11-18)17-20(19)21-12-9-14-26(21)23(28)30-24(2,3)4/h6-8,10-11,21H,5,9,12-17H2,1-4H3
InChIKeyLEIQPDRAZHKMCT-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.15
Rot. Bonds5

About ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 11761469) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID11761469
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Nameethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CN(Cc2ccccc2)CC1
InChIInChI=1S/C24H34N2O4/c1-5-29-22(27)19-13-15-25(16-18-10-7-6-8-11-18)17-20(19)21-12-9-14-26(21)23(28)30-24(2,3)4/h6-8,10-11,21H,5,9,12-17H2,1-4H3
InChIKeyLEIQPDRAZHKMCT-UHFFFAOYSA-N
XLogP4.15
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate (CID 11761469) is ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C(C2CCCN2C(=O)OC(C)(C)C)CN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is LEIQPDRAZHKMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-5-29-22(27)19-13-15-25(16-18-10-7-6-8-11-18)17-20(19)21-12-9-14-26(21)23(28)30-24(2,3)4/h6-8,10-11,21H,5,9,12-17H2,1-4H3.
What are the key properties of ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 414.55 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 11761469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).