[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol

C14H20FNO3 — CID 128983256

IUPAC[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESCOc1cc(CN2C[C@@H](F)C[C@H]2CO)cc(OC)c1
InChIInChI=1S/C14H20FNO3/c1-18-13-3-10(4-14(6-13)19-2)7-16-8-11(15)5-12(16)9-17/h3-4,6,11-12,17H,5,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHRCTAOKZQYFW-RYUDHWBXSA-N
MW269.32 g/mol
LogP1.61
Rot. Bonds5

About [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol

[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol (PubChem CID 128983256) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
PubChem CID128983256
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
SMILESCOc1cc(CN2C[C@@H](F)C[C@H]2CO)cc(OC)c1
InChIInChI=1S/C14H20FNO3/c1-18-13-3-10(4-14(6-13)19-2)7-16-8-11(15)5-12(16)9-17/h3-4,6,11-12,17H,5,7-9H2,1-2H3/t11-,12-/m0/s1
InChIKeyWQHRCTAOKZQYFW-RYUDHWBXSA-N
XLogP1.61
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
[(2S,4S)-1-[(2,3-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol
CID 128983320
2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 128986693
2-[(2R)-4-(cyclopropylmethyl)-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98567856
[(2S,4S)-4-fluoro-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 167952495
6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167946137
N-[(3-ethoxyphenyl)methyl]-2-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 128986780
2-[(2R)-4-[(3,4-difluorophenyl)methyl]-1-[(3,5-dimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 98576280
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(1,4-dithiepan-6-yl)piperazin-2-yl]ethanol
CID 98573458
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl]ethanol
CID 98579803
2-[(2R)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 98587642
2-[(2S)-1-[(3,5-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 51634610

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol (CID 128983256) is [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol is COc1cc(CN2C[C@@H](F)C[C@H]2CO)cc(OC)c1.
What is the InChIKey of [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
The InChIKey is WQHRCTAOKZQYFW-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-18-13-3-10(4-14(6-13)19-2)7-16-8-11(15)5-12(16)9-17/h3-4,6,11-12,17H,5,7-9H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol?
[(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol has a molecular weight of 269.32 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-fluoropyrrolidin-2-yl]methanol is sourced from PubChem (CID 128983256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).