[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol

C12H17NO — CID 11435445

IUPAC[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
SMILESCC[C@@H]1[C@H](CO)N1Cc1ccccc1
InChIInChI=1S/C12H17NO/c1-2-11-12(9-14)13(11)8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+,13?/m1/s1
InChIKeyIMPAJZJUMKJHNO-OJRHAOMCSA-N
MW191.27 g/mol
LogP1.64
Rot. Bonds4

About [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol

[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol (PubChem CID 11435445) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
PubChem CID11435445
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
SMILESCC[C@@H]1[C@H](CO)N1Cc1ccccc1
InChIInChI=1S/C12H17NO/c1-2-11-12(9-14)13(11)8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+,13?/m1/s1
InChIKeyIMPAJZJUMKJHNO-OJRHAOMCSA-N
XLogP1.64
TPSA23.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
[(2R,3S)-1-benzyl-3-(hydroxymethyl)aziridin-2-yl]methyl acetate
CID 12030471
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
[(2R,3S)-1-benzyl-3-ethylaziridin-2-yl]methoxy-tert-butyl-dimethylsilane
CID 12030475
[(2S,3S,4R,5S)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]methanol
CID 11092599
[(1S,3S,4R,5S,7S)-2-benzyl-5,7-dimethyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 166815397
[(1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 164554356
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
[(1S,3S,4S,7S)-2-benzyl-7-fluoro-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 166525164

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol?
The IUPAC name of [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol (CID 11435445) is [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol.
What is the SMILES notation for [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol?
The canonical SMILES for [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol is CC[C@@H]1[C@H](CO)N1Cc1ccccc1.
What is the InChIKey of [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol?
The InChIKey is IMPAJZJUMKJHNO-OJRHAOMCSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-11-12(9-14)13(11)8-10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3/t11-,12+,13?/m1/s1.
What are the key properties of [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol?
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol has a molecular weight of 191.27 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol is sourced from PubChem (CID 11435445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).