(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

C18H26ClNO3 — CID 52539359

IUPAC(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@@H]1CCCO1)CN1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3/c19-17-7-2-1-6-16(17)18-8-3-9-20(18)11-14(21)12-22-13-15-5-4-10-23-15/h1-2,6-7,14-15,18,21H,3-5,8-13H2/t14-,15-,18-/m0/s1
InChIKeyIKOKFULIVUNATN-MPGHIAIKSA-N
MW339.86 g/mol
LogP3.03
Rot. Bonds7

About (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol

(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (PubChem CID 52539359) has the molecular formula C18H26ClNO3 and a molecular weight of 339.86 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
PubChem CID52539359
Molecular FormulaC18H26ClNO3
Molecular Weight339.86 g/mol
Exact Mass339.16
IUPAC Name(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol
SMILESO[C@H](COC[C@@H]1CCCO1)CN1CCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C18H26ClNO3/c19-17-7-2-1-6-16(17)18-8-3-9-20(18)11-14(21)12-22-13-15-5-4-10-23-15/h1-2,6-7,14-15,18,21H,3-5,8-13H2/t14-,15-,18-/m0/s1
InChIKeyIKOKFULIVUNATN-MPGHIAIKSA-N
XLogP3.03
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.86
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462681
(2S)-1-[[(2S)-oxolan-2-yl]methoxy]-3-[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]propan-2-ol
CID 95292419
(2S)-1-[(2S)-2-(3-fluorophenyl)pyrrolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 124740644
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111335534
1-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111336725
1-[2-[3-(dimethylamino)phenyl]pyrrolidin-1-yl]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111488930
1-(oxolan-2-ylmethoxy)-3-(2-propan-2-ylpiperidin-1-yl)propan-2-ol
CID 111424785
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 71892076
(3S)-2-[(2R)-2-hydroxy-3-[[(2R)-oxolan-2-yl]methoxy]propyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124737482
4-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]phenol
CID 78836914
N-[1-[2-hydroxy-3-(oxolan-2-ylmethoxy)propyl]piperidin-4-yl]benzamide
CID 42928020
1-(3-methyl-4-phenylpiperidin-1-yl)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 111462786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol (CID 52539359) is (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is O[C@H](COC[C@@H]1CCCO1)CN1CCC[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
The InChIKey is IKOKFULIVUNATN-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H26ClNO3/c19-17-7-2-1-6-16(17)18-8-3-9-20(18)11-14(21)12-22-13-15-5-4-10-23-15/h1-2,6-7,14-15,18,21H,3-5,8-13H2/t14-,15-,18-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol?
(2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol has a molecular weight of 339.86 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-3-[[(2S)-oxolan-2-yl]methoxy]propan-2-ol is sourced from PubChem (CID 52539359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).