tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate

C12H22ClNO2 — CID 135078235

IUPACtert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1CCCCCCl
InChIInChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-10(14)7-5-4-6-8-13/h10H,4-9H2,1-3H3
InChIKeyZOZDVMVFLVCADP-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate

tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate (PubChem CID 135078235) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
PubChem CID135078235
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Nametert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC1CCCCCCl
InChIInChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-10(14)7-5-4-6-8-13/h10H,4-9H2,1-3H3
InChIKeyZOZDVMVFLVCADP-UHFFFAOYSA-N
XLogP3.40
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
tert-butyl (2R,4S)-2-butyl-4-hydroxypyrrolidine-1-carboxylate
CID 99994221
3-(4-hydroxybutyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69210456
tert-butyl (2S)-4-(3-chloropropyl)-2,5-dimethylpiperazine-1-carboxylate
CID 89173836
tert-butyl (2S)-2-[(12S)-12-hydroxytridecyl]pyrrolidine-1-carboxylate
CID 11068638
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl (2R)-2-(9-oxononyl)pyrrolidine-1-carboxylate
CID 162403053
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate (CID 135078235) is tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate is CC(C)(C)OC(=O)N1CC1CCCCCCl.
What is the InChIKey of tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate?
The InChIKey is ZOZDVMVFLVCADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c1-12(2,3)16-11(15)14-9-10(14)7-5-4-6-8-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate?
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate has a molecular weight of 247.77 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate is sourced from PubChem (CID 135078235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).