(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol

C19H29NO2 — CID 134984757

IUPAC(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol
SMILESCC1(C)[C@H]([C@@H](CO)OCc2ccccc2)N1C1CCCCC1
InChIInChI=1S/C19H29NO2/c1-19(2)18(20(19)16-11-7-4-8-12-16)17(13-21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-18,21H,4,7-8,11-14H2,1-2H3/t17-,18+,20?/m1/s1
InChIKeyGOIRSHQAOCIPLL-ZOVQDZKKSA-N
MW303.45 g/mol
LogP3.36
Rot. Bonds6

About (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol

(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol (PubChem CID 134984757) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol.

Molecular Properties

Compound Name(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol
PubChem CID134984757
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol
SMILESCC1(C)[C@H]([C@@H](CO)OCc2ccccc2)N1C1CCCCC1
InChIInChI=1S/C19H29NO2/c1-19(2)18(20(19)16-11-7-4-8-12-16)17(13-21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-18,21H,4,7-8,11-14H2,1-2H3/t17-,18+,20?/m1/s1
InChIKeyGOIRSHQAOCIPLL-ZOVQDZKKSA-N
XLogP3.36
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.36
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

cyclohexyl(phenylmethoxy)methanol
CID 54334195
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
(2R)-2-[(2S,3R,4S)-3,4-bis(phenylmethoxy)oxolan-2-yl]-2-phenylmethoxyethanol
CID 25208781
[(1S)-1-[(1R)-2,2-difluorocyclopentyl]-2-phenylmethoxyethoxy]methylbenzene
CID 135018182
(2R)-2-[(4S,5S)-2,2-dimethyl-5-[(Z)-3-phenylmethoxyprop-1-enyl]-1,3-dioxolan-4-yl]-2-phenylmethoxyethanol
CID 10763403
(3R)-3-cyclopentyl-3-phenylmethoxypropanenitrile
CID 102256914
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-phenylmethoxyethanol
CID 10892681
(2S)-3-phenyl-2-phenylmethoxypropan-1-ol
CID 11831604
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
(3R,4S)-1-cyclohexyl-3-phenylmethoxypiperidin-4-ol
CID 56648989
4-methyl-2-phenylmethoxypentan-1-ol
CID 53397722
3-methyl-2-phenylmethoxypentan-1-ol
CID 123785184

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol?
The IUPAC name of (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol (CID 134984757) is (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol.
What is the SMILES notation for (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol?
The canonical SMILES for (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol is CC1(C)[C@H]([C@@H](CO)OCc2ccccc2)N1C1CCCCC1.
What is the InChIKey of (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol?
The InChIKey is GOIRSHQAOCIPLL-ZOVQDZKKSA-N. The full InChI is InChI=1S/C19H29NO2/c1-19(2)18(20(19)16-11-7-4-8-12-16)17(13-21)22-14-15-9-5-3-6-10-15/h3,5-6,9-10,16-18,21H,4,7-8,11-14H2,1-2H3/t17-,18+,20?/m1/s1.
What are the key properties of (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol?
(2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol has a molecular weight of 303.45 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-1-cyclohexyl-3,3-dimethylaziridin-2-yl]-2-phenylmethoxyethanol is sourced from PubChem (CID 134984757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).