ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate

C24H32N2O5 — CID 90773821

IUPACethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CCN(C(=O)OC(C)(C)C)C2)c2ccc(CC)cc2c1=O
InChIInChI=1S/C24H32N2O5/c1-6-16-8-9-20-18(12-16)21(27)19(22(28)30-7-2)15-26(20)14-17-10-11-25(13-17)23(29)31-24(3,4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3
InChIKeyFLDDFLFTEXAIBF-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.00
Rot. Bonds5

About ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate

ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 90773821) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
PubChem CID90773821
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nameethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(CC2CCN(C(=O)OC(C)(C)C)C2)c2ccc(CC)cc2c1=O
InChIInChI=1S/C24H32N2O5/c1-6-16-8-9-20-18(12-16)21(27)19(22(28)30-7-2)15-26(20)14-17-10-11-25(13-17)23(29)31-24(3,4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3
InChIKeyFLDDFLFTEXAIBF-UHFFFAOYSA-N
XLogP4.00
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 1-ethyl-6-[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]prop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 57402914
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
tert-butyl 4-[(3-ethoxycarbonyl-1-benzofuran-6-yl)methyl]piperidine-1-carboxylate
CID 177363519
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl (3S)-3-[2-(4-aminophenyl)ethyl]pyrrolidine-1-carboxylate
CID 67239593
tert-butyl 4-[(5-aminoindol-1-yl)methyl]piperidine-1-carboxylate
CID 68669120
tert-butyl (3R)-3-[(4-carbamoyltriazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 97184477
tert-butyl 3-(4-ethoxy-3,4-dioxobutyl)pyrrolidine-1-carboxylate
CID 175133181

Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate (CID 90773821) is ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(CC2CCN(C(=O)OC(C)(C)C)C2)c2ccc(CC)cc2c1=O.
What is the InChIKey of ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FLDDFLFTEXAIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-6-16-8-9-20-18(12-16)21(27)19(22(28)30-7-2)15-26(20)14-17-10-11-25(13-17)23(29)31-24(3,4)5/h8-9,12,15,17H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 90773821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).