(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal

C16H21NO2 — CID 102167239

IUPAC(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal
SMILESCC(C)C[C@@H]1N[C@H]1[C@H](O)/C(C=O)=C\c1ccccc1
InChIInChI=1S/C16H21NO2/c1-11(2)8-14-15(17-14)16(19)13(10-18)9-12-6-4-3-5-7-12/h3-7,9-11,14-17,19H,8H2,1-2H3/b13-9-/t14-,15+,16+/m0/s1
InChIKeyPMVAZQDYVDXNJH-VFVDDIMRSA-N
MW259.35 g/mol
LogP2.02
Rot. Bonds6

About (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal

(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal (PubChem CID 102167239) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal.

Molecular Properties

Compound Name(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal
PubChem CID102167239
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal
SMILESCC(C)C[C@@H]1N[C@H]1[C@H](O)/C(C=O)=C\c1ccccc1
InChIInChI=1S/C16H21NO2/c1-11(2)8-14-15(17-14)16(19)13(10-18)9-12-6-4-3-5-7-12/h3-7,9-11,14-17,19H,8H2,1-2H3/b13-9-/t14-,15+,16+/m0/s1
InChIKeyPMVAZQDYVDXNJH-VFVDDIMRSA-N
XLogP2.02
TPSA59.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal?
The IUPAC name of (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal (CID 102167239) is (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal.
What is the SMILES notation for (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal?
The canonical SMILES for (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal is CC(C)C[C@@H]1N[C@H]1[C@H](O)/C(C=O)=C\c1ccccc1.
What is the InChIKey of (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal?
The InChIKey is PMVAZQDYVDXNJH-VFVDDIMRSA-N. The full InChI is InChI=1S/C16H21NO2/c1-11(2)8-14-15(17-14)16(19)13(10-18)9-12-6-4-3-5-7-12/h3-7,9-11,14-17,19H,8H2,1-2H3/b13-9-/t14-,15+,16+/m0/s1.
What are the key properties of (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal?
(E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal has a molecular weight of 259.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(R)-hydroxy-[(2R,3S)-3-(2-methylpropyl)aziridin-2-yl]methyl]-3-phenylprop-2-enal is sourced from PubChem (CID 102167239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).