2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide

C17H24F2N2O3 — CID 172784077

IUPAC2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(F)F)N1C(C)c1ccccc1
InChIInChI=1S/C17H24F2N2O3/c1-3-20-13(22)9-12-15(23)16(24)14(17(18)19)21(12)10(2)11-7-5-4-6-8-11/h4-8,10,12,14-17,23-24H,3,9H2,1-2H3,(H,20,22)/t10?,12-,14+,15-,16-/m1/s1
InChIKeyOQKJKVHQTCCOQN-FNBFGOODSA-N
MW342.39 g/mol
LogP1.31
Rot. Bonds6

About 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide

2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide (PubChem CID 172784077) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide
PubChem CID172784077
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(F)F)N1C(C)c1ccccc1
InChIInChI=1S/C17H24F2N2O3/c1-3-20-13(22)9-12-15(23)16(24)14(17(18)19)21(12)10(2)11-7-5-4-6-8-11/h4-8,10,12,14-17,23-24H,3,9H2,1-2H3,(H,20,22)/t10?,12-,14+,15-,16-/m1/s1
InChIKeyOQKJKVHQTCCOQN-FNBFGOODSA-N
XLogP1.31
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide?
The IUPAC name of 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide (CID 172784077) is 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide?
The canonical SMILES for 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1[C@@H](O)[C@H](O)[C@@H](C(F)F)N1C(C)c1ccccc1.
What is the InChIKey of 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide?
The InChIKey is OQKJKVHQTCCOQN-FNBFGOODSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-3-20-13(22)9-12-15(23)16(24)14(17(18)19)21(12)10(2)11-7-5-4-6-8-11/h4-8,10,12,14-17,23-24H,3,9H2,1-2H3,(H,20,22)/t10?,12-,14+,15-,16-/m1/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide?
2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide has a molecular weight of 342.39 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-5-(difluoromethyl)-3,4-dihydroxy-1-(1-phenylethyl)pyrrolidin-2-yl]-N-ethylacetamide is sourced from PubChem (CID 172784077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).