benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

C23H25F2NO5 — CID 58908920

IUPACbenzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1
InChIInChI=1S/C23H25F2NO5/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/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29)
InChIKeyHPFRKCVOMOCXDL-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.82
Rot. Bonds9

About benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate

benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 58908920) has the molecular formula C23H25F2NO5 and a molecular weight of 433.45 g/mol. Its IUPAC name is benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID58908920
Molecular FormulaC23H25F2NO5
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Namebenzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
SMILESO=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1
InChIInChI=1S/C23H25F2NO5/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/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29)
InChIKeyHPFRKCVOMOCXDL-UHFFFAOYSA-N
XLogP3.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (E)-4-cyclobutyl-4,4-difluorobut-2-enoate;benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 159705753
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
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
(3S)-3-cyclobutyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481085
benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267835
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
(2S)-3-cyclobutyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129372179

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate (CID 58908920) is benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is O=C(NC(C(O)C(=O)OCc1ccccc1)C(F)(F)C1CCC1)OCc1ccccc1.
What is the InChIKey of benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is HPFRKCVOMOCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO5/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/h1-6,8-11,18-20,27H,7,12-15H2,(H,26,29).
What are the key properties of benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate?
benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 433.45 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyclobutyl-4,4-difluoro-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 58908920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).