[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate

C22H21F2NO6 — CID 15421756

IUPAC[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)OC[C@]1(NC(=O)OCc2ccccc2)CC1(F)F)c1ccccc1
InChIInChI=1S/C22H21F2NO6/c1-15(26)31-18(17-10-6-3-7-11-17)19(27)30-14-21(13-22(21,23)24)25-20(28)29-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,25,28)/t18-,21+/m0/s1
InChIKeyVCBFQNCTLLITJZ-GHTZIAJQSA-N
MW433.41 g/mol
LogP3.54
Rot. Bonds8

About [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate

[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 15421756) has the molecular formula C22H21F2NO6 and a molecular weight of 433.41 g/mol. Its IUPAC name is [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate
PubChem CID15421756
Molecular FormulaC22H21F2NO6
Molecular Weight433.41 g/mol
Exact Mass433.13
IUPAC Name[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)OC[C@]1(NC(=O)OCc2ccccc2)CC1(F)F)c1ccccc1
InChIInChI=1S/C22H21F2NO6/c1-15(26)31-18(17-10-6-3-7-11-17)19(27)30-14-21(13-22(21,23)24)25-20(28)29-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,25,28)/t18-,21+/m0/s1
InChIKeyVCBFQNCTLLITJZ-GHTZIAJQSA-N
XLogP3.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate (CID 15421756) is [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)OC[C@]1(NC(=O)OCc2ccccc2)CC1(F)F)c1ccccc1.
What is the InChIKey of [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is VCBFQNCTLLITJZ-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H21F2NO6/c1-15(26)31-18(17-10-6-3-7-11-17)19(27)30-14-21(13-22(21,23)24)25-20(28)29-12-16-8-4-2-5-9-16/h2-11,18H,12-14H2,1H3,(H,25,28)/t18-,21+/m0/s1.
What are the key properties of [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate?
[(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 433.41 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-difluoro-1-(phenylmethoxycarbonylamino)cyclopropyl]methyl (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 15421756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).