[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol

C21H26ClNO2 — CID 174252430

IUPAC[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)C[C@H]2CO)cc1
InChIInChI=1S/C21H26ClNO2/c1-16-5-7-21(8-6-16)25-15-19-13-23(12-18(19)14-24)10-9-17-3-2-4-20(22)11-17/h2-8,11,18-19,24H,9-10,12-15H2,1H3/t18-,19-/m0/s1
InChIKeyWOTSRBHOMZKWSO-OALUTQOASA-N
MW359.90 g/mol
LogP3.81
Rot. Bonds7

About [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol

[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol (PubChem CID 174252430) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
PubChem CID174252430
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol
SMILESCc1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)C[C@H]2CO)cc1
InChIInChI=1S/C21H26ClNO2/c1-16-5-7-21(8-6-16)25-15-19-13-23(12-18(19)14-24)10-9-17-3-2-4-20(22)11-17/h2-8,11,18-19,24H,9-10,12-15H2,1H3/t18-,19-/m0/s1
InChIKeyWOTSRBHOMZKWSO-OALUTQOASA-N
XLogP3.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol with MolForge

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Related Compounds

[1-[2-(3-chlorophenyl)ethyl]-4-(propan-2-yloxymethyl)pyrrolidin-3-yl]methanol
CID 172620464
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfinylphenoxy)methyl]piperidin-4-ol
CID 164906333
(3R)-1-[2-(3-chlorophenyl)ethyl]-4-methoxy-3-[(4-methylsulfonylphenoxy)methyl]piperidine
CID 175502440
1-[2-(3-chlorophenyl)ethyl]-3-(methoxymethyl)-4-methylpyrrolidine
CID 174251789
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
1-[2-(3-chlorophenyl)ethyl]-3-[(4-methylsulfanylphenoxy)methyl]azepane
CID 164906267
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfonamide
CID 164906468
[4-[2-(3-chlorophenyl)ethyl]piperazin-2-yl]methanol
CID 83730119
N-[4-[[1-[2-(3-chlorophenyl)ethyl]piperidin-3-yl]methoxy]phenyl]-N-methylmethanesulfinamide
CID 164906185
(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
[1-[2-(3-chlorophenyl)ethyl]-5-methylpyrrolidin-3-yl]methanol;yttrium
CID 172620619

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol (CID 174252430) is [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol is Cc1ccc(OC[C@@H]2CN(CCc3cccc(Cl)c3)C[C@H]2CO)cc1.
What is the InChIKey of [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is WOTSRBHOMZKWSO-OALUTQOASA-N. The full InChI is InChI=1S/C21H26ClNO2/c1-16-5-7-21(8-6-16)25-15-19-13-23(12-18(19)14-24)10-9-17-3-2-4-20(22)11-17/h2-8,11,18-19,24H,9-10,12-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol?
[(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 359.90 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[2-(3-chlorophenyl)ethyl]-4-[(4-methylphenoxy)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 174252430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).