ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate

C12H14ClNO3 — CID 117009999

IUPACethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1cc(Cl)ccc1OC
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(15)10-7-14(10)9-6-8(13)4-5-11(9)16-2/h4-6,10H,3,7H2,1-2H3
InChIKeyDUOCEBNUUHOXEH-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.10
Rot. Bonds4

About ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate

ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate (PubChem CID 117009999) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
PubChem CID117009999
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate
SMILESCCOC(=O)C1CN1c1cc(Cl)ccc1OC
InChIInChI=1S/C12H14ClNO3/c1-3-17-12(15)10-7-14(10)9-6-8(13)4-5-11(9)16-2/h4-6,10H,3,7H2,1-2H3
InChIKeyDUOCEBNUUHOXEH-UHFFFAOYSA-N
XLogP2.10
TPSA38.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl (3S)-1-[(3S)-1-(5-chloro-2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 6598694
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
ethyl (3S)-1-(5-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075793
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
ethyl 1-(4-propan-2-ylphenyl)aziridine-2-carboxylate
CID 117009983
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
ethyl 1-[2-[(5-chloro-2-methoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 87012554
ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167919736
(3R)-2-(5-chloro-2-methoxyphenyl)-5-ethoxycarbonyl-3-methyl-4H-pyrazole-3-carboxylic acid
CID 95657577
ethyl 4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 108568487

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate (CID 117009999) is ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate is CCOC(=O)C1CN1c1cc(Cl)ccc1OC.
What is the InChIKey of ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate?
The InChIKey is DUOCEBNUUHOXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-3-17-12(15)10-7-14(10)9-6-8(13)4-5-11(9)16-2/h4-6,10H,3,7H2,1-2H3.
What are the key properties of ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate?
ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-methoxyphenyl)aziridine-2-carboxylate is sourced from PubChem (CID 117009999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).