methyl (2S)-aziridine-2-carboxylate

C4H7NO2 — CID 10329257

IUPACmethyl (2S)-aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1
InChIInChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyZWCVDRJTYFIPIV-VKHMYHEASA-N
MW101.11 g/mol
LogP-0.87
Rot. Bonds1

About methyl (2S)-aziridine-2-carboxylate

methyl (2S)-aziridine-2-carboxylate (PubChem CID 10329257) has the molecular formula C4H7NO2 and a molecular weight of 101.11 g/mol. Its IUPAC name is methyl (2S)-aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-aziridine-2-carboxylate
PubChem CID10329257
Molecular FormulaC4H7NO2
Molecular Weight101.11 g/mol
Exact Mass101.05
IUPAC Namemethyl (2S)-aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN1
InChIInChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3/t3-/m0/s1
InChIKeyZWCVDRJTYFIPIV-VKHMYHEASA-N
XLogP-0.87
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.11
LogP ≤ 5-0.87
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 (2S,5S)-5-methylpiperazine-2-carboxylate
CID 124669231
methyl 5-chloropiperazine-2-carboxylate
CID 55265097
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050
methyl (4R)-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 178103396
methyl (2S)-4-iodopyrrolidine-2-carboxylate
CID 70651228
methyl (2S,4R)-4-sulfanylpyrrolidine-2-carboxylate
CID 137346896
methyl (2S,4S)-4-methoxypyrrolidine-2-carboxylate
CID 14036209
methyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 12764090
methyl 1,4-diazepane-2-carboxylate
CID 45358161
methyl (2S,4R)-4-methylsulfanylpyrrolidine-2-carboxylate
CID 14036227
6-methoxycarbonylpiperidine-3-carboxylic acid
CID 19699657
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-aziridine-2-carboxylate?
The IUPAC name of methyl (2S)-aziridine-2-carboxylate (CID 10329257) is methyl (2S)-aziridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-aziridine-2-carboxylate?
The canonical SMILES for methyl (2S)-aziridine-2-carboxylate is COC(=O)[C@@H]1CN1.
What is the InChIKey of methyl (2S)-aziridine-2-carboxylate?
The InChIKey is ZWCVDRJTYFIPIV-VKHMYHEASA-N. The full InChI is InChI=1S/C4H7NO2/c1-7-4(6)3-2-5-3/h3,5H,2H2,1H3/t3-/m0/s1.
What are the key properties of methyl (2S)-aziridine-2-carboxylate?
methyl (2S)-aziridine-2-carboxylate has a molecular weight of 101.11 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-aziridine-2-carboxylate is sourced from PubChem (CID 10329257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).