(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol

C29H33NO2 — CID 10993642

IUPAC(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
SMILESO[C@@H](C1=CCCC1)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c31-29(27-18-10-11-19-27)28(23-32-22-26-16-8-3-9-17-26)30(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25/h1-9,12-18,28-29,31H,10-11,19-23H2/t28-,29-/m0/s1
InChIKeyKQIHZPXYMIVVRC-VMPREFPWSA-N
MW427.59 g/mol
LogP5.75
Rot. Bonds11

About (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol

(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol (PubChem CID 10993642) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
PubChem CID10993642
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
SMILESO[C@@H](C1=CCCC1)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C29H33NO2/c31-29(27-18-10-11-19-27)28(23-32-22-26-16-8-3-9-17-26)30(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25/h1-9,12-18,28-29,31H,10-11,19-23H2/t28-,29-/m0/s1
InChIKeyKQIHZPXYMIVVRC-VMPREFPWSA-N
XLogP5.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol
CID 101031219
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S)-2-(dibenzylamino)-3-phenylmethoxypropanal
CID 11783340
(1R,2S)-1-cyclohexyl-2-(diethylamino)-3-phenylmethoxypropan-1-ol
CID 10381299
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
3-(cyclohexen-1-yl)but-1-en-2-yloxymethylbenzene
CID 142096371
N-benzyl-N-[(2S,3S)-1,3,4-tris(phenylmethoxy)butan-2-yl]hydroxylamine
CID 12964018
[(R)-cyclohexen-1-yl(phenyl)methoxy]methylbenzene
CID 101068109
(1S,2S)-N,N-dibenzyl-1-(cyclopenten-1-yl)-1-(tributylstannylmethoxy)propan-2-amine
CID 10746492
(2S,3S)-1-N,3-N,3-N-tribenzyl-2-cyclohexylsulfanyl-4-phenylmethoxybutane-1,3-diamine
CID 11548747

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol?
The IUPAC name of (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol (CID 10993642) is (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol.
What is the SMILES notation for (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol?
The canonical SMILES for (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol is O[C@@H](C1=CCCC1)[C@H](COCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol?
The InChIKey is KQIHZPXYMIVVRC-VMPREFPWSA-N. The full InChI is InChI=1S/C29H33NO2/c31-29(27-18-10-11-19-27)28(23-32-22-26-16-8-3-9-17-26)30(20-24-12-4-1-5-13-24)21-25-14-6-2-7-15-25/h1-9,12-18,28-29,31H,10-11,19-23H2/t28-,29-/m0/s1.
What are the key properties of (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol?
(1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol has a molecular weight of 427.59 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(cyclopenten-1-yl)-2-(dibenzylamino)-3-phenylmethoxypropan-1-ol is sourced from PubChem (CID 10993642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).