[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C16H21F2NO3 — CID 175200182

IUPAC[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)OC[C@@H](C(O)N2CCC[C@@H]2c2cc(F)ccc2F)O1
InChIInChI=1S/C16H21F2NO3/c1-16(2)21-9-14(22-16)15(20)19-7-3-4-13(19)11-8-10(17)5-6-12(11)18/h5-6,8,13-15,20H,3-4,7,9H2,1-2H3/t13-,14+,15?/m1/s1
InChIKeyFGYUEINULHDGMX-GNXJLENFSA-N
MW313.34 g/mol
LogP2.57
Rot. Bonds3

About [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 175200182) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID175200182
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Name[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESCC1(C)OC[C@@H](C(O)N2CCC[C@@H]2c2cc(F)ccc2F)O1
InChIInChI=1S/C16H21F2NO3/c1-16(2)21-9-14(22-16)15(20)19-7-3-4-13(19)11-8-10(17)5-6-12(11)18/h5-6,8,13-15,20H,3-4,7,9H2,1-2H3/t13-,14+,15?/m1/s1
InChIKeyFGYUEINULHDGMX-GNXJLENFSA-N
XLogP2.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 175200182) is [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is CC1(C)OC[C@@H](C(O)N2CCC[C@@H]2c2cc(F)ccc2F)O1.
What is the InChIKey of [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is FGYUEINULHDGMX-GNXJLENFSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-16(2)21-9-14(22-16)15(20)19-7-3-4-13(19)11-8-10(17)5-6-12(11)18/h5-6,8,13-15,20H,3-4,7,9H2,1-2H3/t13-,14+,15?/m1/s1.
What are the key properties of [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 313.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 175200182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).