benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate

C11H12ClNO2 — CID 176637455

IUPACbenzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1CCl
InChIInChI=1S/C11H12ClNO2/c12-6-10-7-13(10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,13?/m1/s1
InChIKeyOVCOJWMUNBZHRW-VUUHIHSGSA-N
MW225.68 g/mol
LogP2.25
Rot. Bonds3

About benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate

benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate (PubChem CID 176637455) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
PubChem CID176637455
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namebenzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H]1CCl
InChIInChI=1S/C11H12ClNO2/c12-6-10-7-13(10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,13?/m1/s1
InChIKeyOVCOJWMUNBZHRW-VUUHIHSGSA-N
XLogP2.25
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,4R)-4-amino-2-(hydroxymethyl)pyrrolidine-1-carboxylate;hydrochloride
CID 45072633
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
benzyl (2S,4R,5S)-5-amino-4-hydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
CID 10516863
benzyl (2S,5R)-2-(aminomethyl)-5-methylpiperidine-1-carboxylate
CID 125117276
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 166058020
benzyl 4-cyano-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 20723868
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate (CID 176637455) is benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H]1CCl.
What is the InChIKey of benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate?
The InChIKey is OVCOJWMUNBZHRW-VUUHIHSGSA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-6-10-7-13(10)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-,13?/m1/s1.
What are the key properties of benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate?
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate has a molecular weight of 225.68 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate is sourced from PubChem (CID 176637455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).