[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

C17H24ClFN2O2 — CID 133122079

IUPAC[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H24ClFN2O2/c18-16-2-1-3-17(19)15(16)11-21-9-13(14(10-21)12-22)8-20-4-6-23-7-5-20/h1-3,13-14,22H,4-12H2/t13-,14-/m0/s1
InChIKeyFIXWKPJXJZDPBM-KBPBESRZSA-N
MW342.84 g/mol
LogP1.85
Rot. Bonds5

About [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 133122079) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID133122079
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Name[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1CN1CCOCC1
InChIInChI=1S/C17H24ClFN2O2/c18-16-2-1-3-17(19)15(16)11-21-9-13(14(10-21)12-22)8-20-4-6-23-7-5-20/h1-3,13-14,22H,4-12H2/t13-,14-/m0/s1
InChIKeyFIXWKPJXJZDPBM-KBPBESRZSA-N
XLogP1.85
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70772381
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 70713744
[(3S,4S)-1-[(3-chloro-1-benzothiophen-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133124802
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanol
CID 47035132
2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
(2S,6S)-4-[(2-chloro-6-fluorophenyl)methyl]-2,6-dimethylmorpholine
CID 757782
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
(3R,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(3-morpholin-4-ylpropylamino)piperidin-3-ol
CID 16677335
[(3R,4S)-1-(2,2-diphenylethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70724913
(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol (CID 133122079) is [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2c(F)cccc2Cl)C[C@@H]1CN1CCOCC1.
What is the InChIKey of [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is FIXWKPJXJZDPBM-KBPBESRZSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c18-16-2-1-3-17(19)15(16)11-21-9-13(14(10-21)12-22)8-20-4-6-23-7-5-20/h1-3,13-14,22H,4-12H2/t13-,14-/m0/s1.
What are the key properties of [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 342.84 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133122079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).