methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate

C14H17Cl2NO2 — CID 134983757

IUPACmethyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)(C)C)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-13(2,3)14(12(18)19-4)11(17-14)10-8(15)6-5-7-9(10)16/h5-7,11,17H,1-4H3/t11-,14-/m0/s1
InChIKeyUUONQCBDIZWIOC-FZMZJTMJSA-N
MW302.20 g/mol
LogP3.60
Rot. Bonds2

About methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate

methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate (PubChem CID 134983757) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
PubChem CID134983757
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Namemethyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@]1(C(C)(C)C)N[C@H]1c1c(Cl)cccc1Cl
InChIInChI=1S/C14H17Cl2NO2/c1-13(2,3)14(12(18)19-4)11(17-14)10-8(15)6-5-7-9(10)16/h5-7,11,17H,1-4H3/t11-,14-/m0/s1
InChIKeyUUONQCBDIZWIOC-FZMZJTMJSA-N
XLogP3.60
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate hydrochloride
CID 86775521
methyl (2S,3R)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 6485996
Ethyl 3-[4-chloro-3-(trifluoromethyl)phenyl]aziridine-2-carboxylate
CID 142676278
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-prop-2-ynoxyaziridine-2-carboxylate
CID 10566105
Methyl 3-(2,6-dichlorophenyl)-2-(2-oxocyclohexyl)aziridine-2-carboxylate
CID 85266494
methyl (3R)-3-(4-chlorophenyl)-3-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2,2-dimethylpropanoate
CID 101204647
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate
CID 134963837
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-(2-phenylethyl)aziridine-2-carboxylate
CID 134983758
methyl (6R,7R)-7-(2,6-dichlorophenyl)-3,4-dimethyl-1-azabicyclo[4.1.0]hept-3-ene-6-carboxylate
CID 134983894
methyl (2S,3R)-3-(2,6-dichlorophenyl)-2-(3-methoxy-3-oxopropyl)sulfanylaziridine-2-carboxylate
CID 134983994
methyl (2S,3S)-2-cyclohexyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate
CID 134984873
methyl (2S,3S)-3-(2,6-dichlorophenyl)-2-ethylaziridine-2-carboxylate
CID 134984973

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate (CID 134983757) is methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate is COC(=O)[C@@]1(C(C)(C)C)N[C@H]1c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
The InChIKey is UUONQCBDIZWIOC-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-13(2,3)14(12(18)19-4)11(17-14)10-8(15)6-5-7-9(10)16/h5-7,11,17H,1-4H3/t11-,14-/m0/s1.
What are the key properties of methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate?
methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate has a molecular weight of 302.20 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-tert-butyl-3-(2,6-dichlorophenyl)aziridine-2-carboxylate is sourced from PubChem (CID 134983757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).