(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid

C13H15NO4 — CID 139695326

IUPAC(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-2-18-13(17)11-10(12(15)16)14(11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/t10-,11-,14?/m0/s1
InChIKeyWUVOVBHMOHDJDP-RFMBEDMFSA-N
MW249.27 g/mol
LogP0.89
Rot. Bonds5

About (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid

(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid (PubChem CID 139695326) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
PubChem CID139695326
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C13H15NO4/c1-2-18-13(17)11-10(12(15)16)14(11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/t10-,11-,14?/m0/s1
InChIKeyWUVOVBHMOHDJDP-RFMBEDMFSA-N
XLogP0.89
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3S)-1-benzyl-3-phenylaziridine-2-carboxylate
CID 12064962
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2S,3R)-1-benzyl-3-(4-methoxyphenyl)aziridine-2-carboxylate
CID 101067614
ethyl (2R,3S)-1-benzyl-3-hydroxy-6-oxopiperidine-2-carboxylate
CID 11780817
methyl (2S,3S)-1-benzyl-3-ethylaziridine-2-carboxylate
CID 11148704
ethyl (2S,3R)-4-benzyl-2-methylmorpholine-3-carboxylate
CID 86651574
ethyl 4-benzyl-3,5-dimethylpiperazine-1-carboxylate
CID 110393902
ethyl 3,4-dibenzoyl-1-benzyl-5-(5-methylthiophen-2-yl)pyrrolidine-2-carboxylate
CID 138377492
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361732
ethyl 1-benzyl-3-cyclohexyl-4-oxoazetidine-2-carboxylate
CID 101373236

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid (CID 139695326) is (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid is CCOC(=O)[C@@H]1[C@@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid?
The InChIKey is WUVOVBHMOHDJDP-RFMBEDMFSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-18-13(17)11-10(12(15)16)14(11)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3,(H,15,16)/t10-,11-,14?/m0/s1.
What are the key properties of (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid?
(2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-benzyl-3-ethoxycarbonylaziridine-2-carboxylic acid is sourced from PubChem (CID 139695326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).