[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

C27H31NO3 — CID 134831977

IUPAC[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESOCC1[C@H](OCc2ccccc2)C(COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H31NO3/c29-18-26-27(31-20-24-14-8-3-9-15-24)25(21-30-19-23-12-6-2-7-13-23)17-28(26)16-22-10-4-1-5-11-22/h1-15,25-27,29H,16-21H2/t25?,26?,27-/m1/s1
InChIKeyVMMBHFYXLCTQHR-WZDPVOGJSA-N
MW417.55 g/mol
LogP4.28
Rot. Bonds10

About [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol

[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (PubChem CID 134831977) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
PubChem CID134831977
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
SMILESOCC1[C@H](OCc2ccccc2)C(COCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C27H31NO3/c29-18-26-27(31-20-24-14-8-3-9-15-24)25(21-30-19-23-12-6-2-7-13-23)17-28(26)16-22-10-4-1-5-11-22/h1-15,25-27,29H,16-21H2/t25?,26?,27-/m1/s1
InChIKeyVMMBHFYXLCTQHR-WZDPVOGJSA-N
XLogP4.28
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4R)-4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-piperidin-3-ol
CID 44273770
(3R,4S)-4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-piperidin-3-ol
CID 10895056
(3S,4S)-4-(2-Benzhydryloxy-ethyl)-1-(4-fluoro-benzyl)-piperidin-3-ol
CID 11464267
4-(2-Benzhydryloxyethyl)-1-(4-fluorobenzyl)piperidin-3-ol
CID 10223844
Pyrrolidine, 1-benzyl-3-(diphenylmethoxy)-, perchlorate
CID 3025249
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
Pyrrolidine, 3-(phenylmethoxy)-2-(phenylmethoxy)methyl-1-(phenylmethyl)-, (2R,3S)-
CID 90471286
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 97545952
(3R,5R)-1-benzyl-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-ol
CID 11279846
(1R,2R)-2-[(3R)-3-benzyloxy-1-pyrrolidinyl]cyclohexanol
CID 11585540
[(1R,2Z)-2-[(2R)-2-(dibenzylamino)-3-phenylmethoxypropylidene]cyclopentyl]methanol
CID 71049047
(3R,4R,5R,6R)-1-benzyl-4,5-bis(phenylmethoxy)azepane-3,6-diol
CID 101691395

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol (CID 134831977) is [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is OCC1[C@H](OCc2ccccc2)C(COCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
The InChIKey is VMMBHFYXLCTQHR-WZDPVOGJSA-N. The full InChI is InChI=1S/C27H31NO3/c29-18-26-27(31-20-24-14-8-3-9-15-24)25(21-30-19-23-12-6-2-7-13-23)17-28(26)16-22-10-4-1-5-11-22/h1-15,25-27,29H,16-21H2/t25?,26?,27-/m1/s1.
What are the key properties of [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol?
[(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol has a molecular weight of 417.55 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-benzyl-3-phenylmethoxy-4-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 134831977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).