ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate

C17H21F2NO4 — CID 86616394

IUPACethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)[C@@H](O)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO4/c1-4-24-15(22)9-20-13(8-14(21)17(2,3)16(20)23)10-5-11(18)7-12(19)6-10/h5-7,13-14,21H,4,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyJFTMZPWGIQJTTC-KBPBESRZSA-N
MW341.35 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate

ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate (PubChem CID 86616394) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate
PubChem CID86616394
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)C(C)(C)[C@@H](O)C[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C17H21F2NO4/c1-4-24-15(22)9-20-13(8-14(21)17(2,3)16(20)23)10-5-11(18)7-12(19)6-10/h5-7,13-14,21H,4,8-9H2,1-3H3/t13-,14-/m0/s1
InChIKeyJFTMZPWGIQJTTC-KBPBESRZSA-N
XLogP2.19
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate with MolForge

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Related Compounds

Methyl 2-(2-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)acetate
CID 15462961
2-[(3S)-3-(3,5-difluorophenyl)-1-oxo-9-oxa-2-azaspiro[5.5]undecan-2-yl]acetic acid
CID 57974022
[(6S)-6-(3,5-Difluorophenyl)-3,3-diethyl-2-oxopiperidin-1-yl]acetic acid
CID 57974048
2-[3,3-Dimethyl-2-oxo-6-(2,3,4-trifluorophenyl)piperidin-1-yl]acetic acid
CID 57974099
[(4S,6S)-6-(3,5-Difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetic acid
CID 57974108
Methyl [(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]acetate
CID 57974130
4-((5R)-4-(tert-butoxycarbonyl)-5-(3,4,5-trifluorophenyl)morpholin-3-yl)butanoic acid
CID 59566026
4-[(3R,5S)-4-(tert-butoxycarbonyl)-5-(3,4,5-trifluorophenyl)morpholin-3-yl]butanoic acid
CID 59566038
2-[(4S,6R)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]butanoic acid
CID 66972975
2-[(6S)-6-(3,5-difluorophenyl)-3,3-dimethyl-2,4-dioxopiperidin-1-yl]butanoic acid
CID 66973038
2-[(2S)-2-(3,5-difluorophenyl)-2,5,5-trimethyl-6-oxopiperidin-1-yl]propanoic acid
CID 66973054
6-(3,4-Difluorophenyl)-3,3-dimethyl-2-oxopiperidin-1-ylacetic acid
CID 66973057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate (CID 86616394) is ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate is CCOC(=O)CN1C(=O)C(C)(C)[C@@H](O)C[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate?
The InChIKey is JFTMZPWGIQJTTC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-4-24-15(22)9-20-13(8-14(21)17(2,3)16(20)23)10-5-11(18)7-12(19)6-10/h5-7,13-14,21H,4,8-9H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate?
ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate has a molecular weight of 341.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S,6S)-6-(3,5-difluorophenyl)-4-hydroxy-3,3-dimethyl-2-oxopiperidin-1-yl]acetate is sourced from PubChem (CID 86616394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).