ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate

C14H19NO2 — CID 117009983

IUPACethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)13-9-15(13)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWDZQNNZAMFVXAX-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.56
Rot. Bonds4

About ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate

ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate (PubChem CID 117009983) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
PubChem CID117009983
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1ccc(C(C)C)cc1
InChIInChI=1S/C14H19NO2/c1-4-17-14(16)13-9-15(13)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyWDZQNNZAMFVXAX-UHFFFAOYSA-N
XLogP2.56
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
CID 174520970
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 1-(3-methoxycarbonylphenyl)aziridine-2-carboxylate
CID 117010018
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 5-(4-cyclohexylphenyl)-1-(4-propan-2-ylphenyl)-2,3-dihydroindole-2-carboxylate
CID 150713714
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
CID 117009999
ethyl 2-(4-propan-2-ylphenyl)pentanoate
CID 83042532
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (2R)-1-[2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetyl]piperidine-2-carboxylate
CID 8804363
ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
CID 70901273
ethyl 1-[(4-propan-2-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 42695560

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate (CID 117009983) is ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate is CCOC(=O)C1CN1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate?
The InChIKey is WDZQNNZAMFVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-17-14(16)13-9-15(13)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate?
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate has a molecular weight of 233.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117009983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).