benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

C38H41F4NO7 — CID 159705753

IUPACbenzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(/C=C/C(F)(F)C1CCC1)OCc1ccccc1.O=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1
InChIInChI=1S/C23H25F2NO5.C15H16F2O2/c24-23(25,18-12-7-13-18)20(26-22(29)31-15-17-10-5-2-6-11-17)19(27)21(28)30-14-16-8-3-1-4-9-16;16-15(17,13-7-4-8-13)10-9-14(18)19-11-12-5-2-1-3-6-12/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29);1-3,5-6,9-10,13H,4,7-8,11H2/b;10-9+
InChIKeyMYELLCAJKYUCIL-GMOHPMBGSA-N
MW699.74 g/mol
LogP7.54
Rot. Bonds14

About benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 159705753) has the molecular formula C38H41F4NO7 and a molecular weight of 699.74 g/mol. Its IUPAC name is benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID159705753
Molecular FormulaC38H41F4NO7
Molecular Weight699.74 g/mol
Exact Mass699.28
IUPAC Namebenzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(/C=C/C(F)(F)C1CCC1)OCc1ccccc1.O=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1
InChIInChI=1S/C23H25F2NO5.C15H16F2O2/c24-23(25,18-12-7-13-18)20(26-22(29)31-15-17-10-5-2-6-11-17)19(27)21(28)30-14-16-8-3-1-4-9-16;16-15(17,13-7-4-8-13)10-9-14(18)19-11-12-5-2-1-3-6-12/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29);1-3,5-6,9-10,13H,4,7-8,11H2/b;10-9+
InChIKeyMYELLCAJKYUCIL-GMOHPMBGSA-N
XLogP7.54
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.74
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 58908920
benzyl N-[(2S)-1-oxo-1-[[(1R,3S)-3-(trifluoromethyl)cyclohexyl]amino]propan-2-yl]carbamate
CID 51887853
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoic acid
CID 69295761
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
tert-butyl 4,4-difluorohex-2-enoate;tert-butyl 4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)hexanoate;tert-butyl 4,4-difluoro-3-hydroxy-2-(phenylmethoxycarbonylamino)hexanoate
CID 162132021
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (CID 159705753) is benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is O=C(/C=C/C(F)(F)C1CCC1)OCc1ccccc1.O=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1.
What is the InChIKey of benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is MYELLCAJKYUCIL-GMOHPMBGSA-N. The full InChI is InChI=1S/C23H25F2NO5.C15H16F2O2/c24-23(25,18-12-7-13-18)20(26-22(29)31-15-17-10-5-2-6-11-17)19(27)21(28)30-14-16-8-3-1-4-9-16;16-15(17,13-7-4-8-13)10-9-14(18)19-11-12-5-2-1-3-6-12/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29);1-3,5-6,9-10,13H,4,7-8,11H2/b;10-9+.
What are the key properties of benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 699.74 g/mol, XLogP of 7.54, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 159705753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).