(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol

C21H27NO2 — CID 138966726

IUPAC(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol
SMILESC[C@H](c1ccccc1)N1C[C@H]1[C@@H](CCCO)OCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17(19-11-6-3-7-12-19)22-15-20(22)21(13-8-14-23)24-16-18-9-4-2-5-10-18/h2-7,9-12,17,20-21,23H,8,13-16H2,1H3/t17-,20+,21-,22?/m1/s1
InChIKeyLPIKCHYLOHGPFT-LLXXINJRSA-N
MW325.45 g/mol
LogP3.79
Rot. Bonds9

About (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol

(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol (PubChem CID 138966726) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol.

Molecular Properties

Compound Name(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol
PubChem CID138966726
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol
SMILESC[C@H](c1ccccc1)N1C[C@H]1[C@@H](CCCO)OCc1ccccc1
InChIInChI=1S/C21H27NO2/c1-17(19-11-6-3-7-12-19)22-15-20(22)21(13-8-14-23)24-16-18-9-4-2-5-10-18/h2-7,9-12,17,20-21,23H,8,13-16H2,1H3/t17-,20+,21-,22?/m1/s1
InChIKeyLPIKCHYLOHGPFT-LLXXINJRSA-N
XLogP3.79
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-1-[1-[(1S)-1-phenylethyl]aziridin-2-yl]ethanol
CID 142660938
(2S)-1-[(1S)-1-phenylethyl]-2-(phenylmethoxymethyl)aziridine
CID 10869250
3-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]propan-1-ol
CID 102227670
(2S,4S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-1-[(1R)-1-phenylethyl]piperidin-4-ol
CID 102305105
(R)-phenyl-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]methanol
CID 134930781
5-hydroxy-2-phenylmethoxypentanoic acid
CID 141073018
tert-butyl-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]butoxy]-dimethylsilane
CID 46845307
(1R)-1-[(2S)-1-[(1S)-1-phenylethyl]azetidin-2-yl]-4-phenylmethoxybutan-1-amine
CID 11667246
(1R)-1-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]prop-2-en-1-ol
CID 12027951
(1R)-1-[(2R)-1-[(1R)-1-phenylethyl]aziridin-2-yl]but-3-en-1-ol
CID 71475357
4-phenylmethoxynonadecan-1-ol
CID 15735676
CID 11984519
CID 11984519

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol?
The IUPAC name of (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol (CID 138966726) is (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol.
What is the SMILES notation for (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol?
The canonical SMILES for (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol is C[C@H](c1ccccc1)N1C[C@H]1[C@@H](CCCO)OCc1ccccc1.
What is the InChIKey of (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol?
The InChIKey is LPIKCHYLOHGPFT-LLXXINJRSA-N. The full InChI is InChI=1S/C21H27NO2/c1-17(19-11-6-3-7-12-19)22-15-20(22)21(13-8-14-23)24-16-18-9-4-2-5-10-18/h2-7,9-12,17,20-21,23H,8,13-16H2,1H3/t17-,20+,21-,22?/m1/s1.
What are the key properties of (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol?
(4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol has a molecular weight of 325.45 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-1-[(1R)-1-phenylethyl]aziridin-2-yl]-4-phenylmethoxybutan-1-ol is sourced from PubChem (CID 138966726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).