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

C17H23ClF2N2O — CID 70772381

IUPAC[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2c(F)ccc(F)c2Cl)C[C@H]1CN1CCCC1
InChIInChI=1S/C17H23ClF2N2O/c18-17-14(15(19)3-4-16(17)20)10-22-8-12(13(9-22)11-23)7-21-5-1-2-6-21/h3-4,12-13,23H,1-2,5-11H2/t12-,13-/m1/s1
InChIKeyDPQKZTHIZVOTJE-CHWSQXEVSA-N
MW344.83 g/mol
LogP2.75
Rot. Bonds5

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

[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 70772381) has the molecular formula C17H23ClF2N2O and a molecular weight of 344.83 g/mol. Its IUPAC name is [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID70772381
Molecular FormulaC17H23ClF2N2O
Molecular Weight344.83 g/mol
Exact Mass344.15
IUPAC Name[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@H]1CN(Cc2c(F)ccc(F)c2Cl)C[C@H]1CN1CCCC1
InChIInChI=1S/C17H23ClF2N2O/c18-17-14(15(19)3-4-16(17)20)10-22-8-12(13(9-22)11-23)7-21-5-1-2-6-21/h3-4,12-13,23H,1-2,5-11H2/t12-,13-/m1/s1
InChIKeyDPQKZTHIZVOTJE-CHWSQXEVSA-N
XLogP2.75
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133122079
[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133134001
(4-chloro-3-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70718698
2-(4-chlorophenoxy)-1-[(3S,4S)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 133123706
1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 133122502
[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133112262
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 78085255
[1-benzyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]methanol
CID 18723469
[(3R,4S)-4-[(4-methylpiperazin-1-yl)methyl]-1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70716708
[(3R,4R)-1-(1-benzylpiperidin-4-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70708947
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636
5-[[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-2-methoxyphenol
CID 70709010

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 70772381) is [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@H]1CN(Cc2c(F)ccc(F)c2Cl)C[C@H]1CN1CCCC1.
What is the InChIKey of [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is DPQKZTHIZVOTJE-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H23ClF2N2O/c18-17-14(15(19)3-4-16(17)20)10-22-8-12(13(9-22)11-23)7-21-5-1-2-6-21/h3-4,12-13,23H,1-2,5-11H2/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 344.83 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70772381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).