methyl (2S)-3,3-dimethylaziridine-2-carboxylate

C6H11NO2 — CID 53236056

IUPACmethyl (2S)-3,3-dimethylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1NC1(C)C
InChIInChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1
InChIKeyJSTBTMPTTAFOSB-SCSAIBSYSA-N
MW129.16 g/mol
LogP-0.09
Rot. Bonds1

About methyl (2S)-3,3-dimethylaziridine-2-carboxylate

methyl (2S)-3,3-dimethylaziridine-2-carboxylate (PubChem CID 53236056) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethylaziridine-2-carboxylate
PubChem CID53236056
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Namemethyl (2S)-3,3-dimethylaziridine-2-carboxylate
SMILESCOC(=O)[C@H]1NC1(C)C
InChIInChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1
InChIKeyJSTBTMPTTAFOSB-SCSAIBSYSA-N
XLogP-0.09
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 5-0.09
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

Methyl Aziridine-2-carboxylate (stabilized with HQ)
CID 534940
Methyl (2S)-aziridine-2-carboxylate
CID 10329257
Methyl (R)-aziridine-2-carboxylate
CID 10866269
2,3-Aziridinedicarboxylicacid,dimethylester,cis-(9CI)
CID 10920797
Dimethyl 3-methylaziridine-2,2-dicarboxylate
CID 44405641
Pleurocybellaziridin
CID 53235787
3,3-Dimethylaziridine-2-carboxylic acid
CID 55287082
3alpha-(Trifluoromethyl)aziridine-2beta-carboxylic acid methyl ester
CID 51723450
2,3-dimethyl (2R,3R)-aziridine-2,3-dicarboxylate
CID 10057784
Dimethyl aziridine-2,3-dicarboxylate
CID 12247116
Ethyl 3,3-dimethylaziridine-2-carboxylate
CID 21791630
ethyl (2S,3S)-3-methylaziridine-2-carboxylate
CID 89583107

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The IUPAC name of methyl (2S)-3,3-dimethylaziridine-2-carboxylate (CID 53236056) is methyl (2S)-3,3-dimethylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-3,3-dimethylaziridine-2-carboxylate is COC(=O)[C@H]1NC1(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethylaziridine-2-carboxylate?
The InChIKey is JSTBTMPTTAFOSB-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-6(2)4(7-6)5(8)9-3/h4,7H,1-3H3/t4-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethylaziridine-2-carboxylate?
methyl (2S)-3,3-dimethylaziridine-2-carboxylate has a molecular weight of 129.16 g/mol, XLogP of -0.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethylaziridine-2-carboxylate is sourced from PubChem (CID 53236056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).