[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone

C14H17NO — CID 101408834

IUPAC[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
SMILESC/C=C/CC[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-3-5-10-12-13(15-12)14(16)11-8-6-4-7-9-11/h2-4,6-9,12-13,15H,5,10H2,1H3/b3-2+/t12-,13+/m1/s1
InChIKeyZLLDROCDXJNWBT-XDYXTIEYSA-N
MW215.30 g/mol
LogP2.57
Rot. Bonds5

About [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone

[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone (PubChem CID 101408834) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
PubChem CID101408834
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone
SMILESC/C=C/CC[C@H]1N[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H17NO/c1-2-3-5-10-12-13(15-12)14(16)11-8-6-4-7-9-11/h2-4,6-9,12-13,15H,5,10H2,1H3/b3-2+/t12-,13+/m1/s1
InChIKeyZLLDROCDXJNWBT-XDYXTIEYSA-N
XLogP2.57
TPSA39.01 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-[(E)-hex-1-enyl]aziridin-2-yl]-phenylmethanone
CID 46223892
[(2S,3R)-3-tert-butylaziridin-2-yl]-phenylmethanone
CID 11148391
[(E)-but-2-enyl] benzoate
CID 5352600
phenyl-[3-(trifluoromethyl)aziridin-2-yl]methanone
CID 15651888
(E)-5-[(2R,3R)-3-methyloxiran-2-yl]-1-phenylpent-2-en-1-one
CID 101403623
phenyl-[(2R,3S)-3-[(E)-prop-1-enyl]oxiran-2-yl]methanone
CID 131845340
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
4-phenylhex-4-enoic acid
CID 67746450
N-[1-oxo-1-[[(E)-pent-3-enyl]amino]propan-2-yl]benzamide
CID 115628431
[2-(but-2-enylamino)phenyl]-phenylmethanone
CID 163414634
pent-3-enylbenzene
CID 519421
[4-[4-[(pent-3-enylamino)methyl]phenyl]phenyl]-phenylmethanone
CID 67853321

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone?
The IUPAC name of [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone (CID 101408834) is [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone?
The canonical SMILES for [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone is C/C=C/CC[C@H]1N[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone?
The InChIKey is ZLLDROCDXJNWBT-XDYXTIEYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-3-5-10-12-13(15-12)14(16)11-8-6-4-7-9-11/h2-4,6-9,12-13,15H,5,10H2,1H3/b3-2+/t12-,13+/m1/s1.
What are the key properties of [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone?
[(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone has a molecular weight of 215.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[(E)-pent-3-enyl]aziridin-2-yl]-phenylmethanone is sourced from PubChem (CID 101408834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).