ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate

C15H21NO3 — CID 124639493

IUPACethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate
SMILESCCOC(=O)C[C@]1([C@@H]2CCCNC2=O)C=CC=CC1
InChIInChI=1S/C15H21NO3/c1-2-19-13(17)11-15(8-4-3-5-9-15)12-7-6-10-16-14(12)18/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,16,18)/t12-,15+/m1/s1
InChIKeyYTGYPFKZTBIRBS-DOMZBBRYSA-N
MW263.34 g/mol
LogP1.97
Rot. Bonds4

About ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate

ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate (PubChem CID 124639493) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate
PubChem CID124639493
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate
SMILESCCOC(=O)C[C@]1([C@@H]2CCCNC2=O)C=CC=CC1
InChIInChI=1S/C15H21NO3/c1-2-19-13(17)11-15(8-4-3-5-9-15)12-7-6-10-16-14(12)18/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,16,18)/t12-,15+/m1/s1
InChIKeyYTGYPFKZTBIRBS-DOMZBBRYSA-N
XLogP1.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate with MolForge

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Related Compounds

ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
CID 131843994
ethyl 3-hydroxy-4-[(2-oxopiperidin-3-yl)amino]butanoate
CID 103248566
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145
1-(2-oxopiperidin-3-yl)cyclopropane-1-carboxylic acid
CID 83876182
ethyl 2-(2-propan-2-ylcyclohexyl)acetate
CID 58689217
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069
ethyl 2-(azocan-5-yl)acetate
CID 123423074
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
[4-(3-amino-2-oxoazepane-4-carbonyl)phenyl] ethyl carbonate
CID 150313874
ethyl 2-[(3S)-piperidin-3-yl]acetate
CID 7016849
ethyl 2-[3-oxo-1-(piperidine-3-carbonyl)piperazin-2-yl]acetate
CID 54794436
ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate
CID 63887111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate (CID 124639493) is ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate is CCOC(=O)C[C@]1([C@@H]2CCCNC2=O)C=CC=CC1.
What is the InChIKey of ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is YTGYPFKZTBIRBS-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-19-13(17)11-15(8-4-3-5-9-15)12-7-6-10-16-14(12)18/h3-5,8,12H,2,6-7,9-11H2,1H3,(H,16,18)/t12-,15+/m1/s1.
What are the key properties of ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate?
ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 263.34 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 124639493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).