ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate

C18H23F2NO3 — CID 10131981

IUPACethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyFYXMBQHPFFJHKH-HNNXBMFYSA-N
MW339.38 g/mol
LogP3.62
Rot. Bonds6

About ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate

ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate (PubChem CID 10131981) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
PubChem CID10131981
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Nameethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1
InChIInChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyFYXMBQHPFFJHKH-HNNXBMFYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
CID 143243544
ethyl 3-[(7-methyl-2,3-dihydro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
CID 146395282
propan-2-yl 3-phenyl-3-(piperidine-4-carbonylamino)propanoate
CID 119274330
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58969799
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345
3-(ethoxycarbonylamino)-3-phenylpropanoic acid;hydrochloride
CID 174330958
ethyl 3-(3-methoxyphenyl)-3-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]propanoate
CID 55878992
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176954031

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate (CID 10131981) is ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
The InChIKey is FYXMBQHPFFJHKH-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-2-24-16(22)12-15(13-6-4-3-5-7-13)21-17(23)14-8-10-18(19,20)11-9-14/h3-7,14-15H,2,8-12H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate?
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate has a molecular weight of 339.38 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 10131981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).