methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate

C14H17F2NO3 — CID 97240020

IUPACmethyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO3/c1-20-14(19)4-5-17-8-10(18)7-13(17)11-6-9(15)2-3-12(11)16/h2-3,6,10,13,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyYECKNOVVDSGFSY-ZWNOBZJWSA-N
MW285.29 g/mol
LogP1.64
Rot. Bonds4

About methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate

methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate (PubChem CID 97240020) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
PubChem CID97240020
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate
SMILESCOC(=O)CCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C14H17F2NO3/c1-20-14(19)4-5-17-8-10(18)7-13(17)11-6-9(15)2-3-12(11)16/h2-3,6,10,13,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1
InChIKeyYECKNOVVDSGFSY-ZWNOBZJWSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-difluorophenyl)-1-[2-(4-fluorophenoxy)ethyl]pyrrolidin-3-ol
CID 71844705
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(2-ethoxyethyl)acetamide
CID 129380429
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(2-ethylpyrazol-3-yl)ethyl]pyrrolidin-3-ol
CID 129447541
(3S,5R)-5-(2,5-difluorophenyl)-1-[(2-methylpyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 129372719
4-[[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 128975885
5-(2,5-difluorophenyl)-1-[[5-(hydroxymethyl)furan-2-yl]methyl]pyrrolidin-3-ol
CID 167918948
2-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 129380422
(3R,5S)-5-(2,5-difluorophenyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-3-ol
CID 98874115
(3R,5R)-1-tert-butyl-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 158694292
(3S,5R)-1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(2,5-difluorophenyl)pyrrolidin-3-ol
CID 129380384
3-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 129350554
(3S,5R)-5-(2,5-difluorophenyl)-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 129397668

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate?
The IUPAC name of methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate (CID 97240020) is methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate?
The canonical SMILES for methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate is COC(=O)CCN1C[C@H](O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate?
The InChIKey is YECKNOVVDSGFSY-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-20-14(19)4-5-17-8-10(18)7-13(17)11-6-9(15)2-3-12(11)16/h2-3,6,10,13,18H,4-5,7-8H2,1H3/t10-,13-/m1/s1.
What are the key properties of methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate?
methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate has a molecular weight of 285.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]propanoate is sourced from PubChem (CID 97240020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).