methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate

C13H17NO2 — CID 11148704

IUPACmethyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-11-12(13(15)16-2)14(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14?/m0/s1
InChIKeyHOXJESRVNGTRDQ-VHBIQUBJSA-N
MW219.28 g/mol
LogP1.82
Rot. Bonds4

About methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate

methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate (PubChem CID 11148704) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
PubChem CID11148704
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
SMILESCC[C@H]1[C@@H](C(=O)OC)N1Cc1ccccc1
InChIInChI=1S/C13H17NO2/c1-3-11-12(13(15)16-2)14(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14?/m0/s1
InChIKeyHOXJESRVNGTRDQ-VHBIQUBJSA-N
XLogP1.82
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 23243948
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
methyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 15487669
[(2R,3R)-1-benzyl-3-ethylaziridin-2-yl]methanol
CID 11435445
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (1S,3R,4R)-2-benzyl-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 11043017
methyl (1S,3S,4R)-2-benzyl-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 101411862
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283
methyl 2-benzyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
CID 121205295
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
CID 139695326
methyl (2S,3R)-1-benzyl-3-methylpiperidine-2-carboxylate
CID 10610504

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate (CID 11148704) is methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate is CC[C@H]1[C@@H](C(=O)OC)N1Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate?
The InChIKey is HOXJESRVNGTRDQ-VHBIQUBJSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-11-12(13(15)16-2)14(11)9-10-7-5-4-6-8-10/h4-8,11-12H,3,9H2,1-2H3/t11-,12-,14?/m0/s1.
What are the key properties of methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate?
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate is sourced from PubChem (CID 11148704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).