[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

C21H27ClN2O2 — CID 133134001

IUPAC[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)C[C@@H]1CN1CCCC1
InChIInChI=1S/C21H27ClN2O2/c22-19-5-3-4-16(10-19)21-7-6-20(26-21)14-24-12-17(18(13-24)15-25)11-23-8-1-2-9-23/h3-7,10,17-18,25H,1-2,8-9,11-15H2/t17-,18-/m0/s1
InChIKeyWRLYSZKIKYTAMJ-ROUUACIJSA-N
MW374.91 g/mol
LogP3.74
Rot. Bonds6

About [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (PubChem CID 133134001) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
PubChem CID133134001
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)C[C@@H]1CN1CCCC1
InChIInChI=1S/C21H27ClN2O2/c22-19-5-3-4-16(10-19)21-7-6-20(26-21)14-24-12-17(18(13-24)15-25)11-23-8-1-2-9-23/h3-7,10,17-18,25H,1-2,8-9,11-15H2/t17-,18-/m0/s1
InChIKeyWRLYSZKIKYTAMJ-ROUUACIJSA-N
XLogP3.74
TPSA39.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-methylpiperazin-2-yl]ethanol
CID 45190547
[(3R,4R)-1-[(2-chloro-3,6-difluorophenyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 70772381
[(3S,4S)-4-(morpholin-4-ylmethyl)-1-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 133132545
N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668333
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[1-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 78085255
[(3S,4S)-1-(naphthalen-2-ylmethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
CID 133112262
[(3S,4R)-1-[(2-chloro-6-fluorophenyl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 133122079
[5-(3-chlorophenyl)furan-2-yl]-piperidin-1-ylmethanethione
CID 741694
[(3S,4S)-4-(azepan-1-ylmethyl)-1-[[2-(furan-2-yl)phenyl]methyl]pyrrolidin-3-yl]methanol
CID 133133541
[(3S)-1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]pyrrolidin-3-yl]methanol
CID 97158378
[(3R,4R)-1-[(4-chloro-1-methylindazol-3-yl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
CID 72872412

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol (CID 133134001) is [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2ccc(-c3cccc(Cl)c3)o2)C[C@@H]1CN1CCCC1.
What is the InChIKey of [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
The InChIKey is WRLYSZKIKYTAMJ-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c22-19-5-3-4-16(10-19)21-7-6-20(26-21)14-24-12-17(18(13-24)15-25)11-23-8-1-2-9-23/h3-7,10,17-18,25H,1-2,8-9,11-15H2/t17-,18-/m0/s1.
What are the key properties of [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol?
[(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol has a molecular weight of 374.91 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-1-[[5-(3-chlorophenyl)furan-2-yl]methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 133134001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).