tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate

C9H17ClNO2+ — CID 123163681

IUPACtert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(CCCl)CC1
InChIInChI=1S/C9H17ClNO2/c1-9(2,3)13-8(12)11(5-4-10)6-7-11/h4-7H2,1-3H3/q+1
InChIKeyFWUGGVLAYUYECF-UHFFFAOYSA-N
MW206.69 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate

tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate (PubChem CID 123163681) has the molecular formula C9H17ClNO2+ and a molecular weight of 206.69 g/mol. Its IUPAC name is tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate
PubChem CID123163681
Molecular FormulaC9H17ClNO2+
Molecular Weight206.69 g/mol
Exact Mass206.09
IUPAC Nametert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(CCCl)CC1
InChIInChI=1S/C9H17ClNO2/c1-9(2,3)13-8(12)11(5-4-10)6-7-11/h4-7H2,1-3H3/q+1
InChIKeyFWUGGVLAYUYECF-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.69
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-butyl N-(2-chloroethyl)-N-cyclopropylcarbamate
CID 114293371
tert-butyl N-(2-chloroethyl)-N-(2,2-difluoroethyl)carbamate
CID 107491184
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-(2-chloropropyl)-N-methylcarbamate
CID 85772849
tert-butyl N-(2-chloroethyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118265774
Tert-butyl (2-((2-chloroethyl)(methyl)amino)ethyl)(methyl)carbamate
CID 134583001
tert-butyl N-(2-chloroethyl)-N-(2-iodoethyl)carbamate
CID 139512158
tert-butyl N-(2-chloroethyl)-N-propylcarbamate;ethane
CID 143373887
tert-butyl N,N-bis(2-chloroethyl)carbamate;ethane
CID 144802067

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate (CID 123163681) is tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(CCCl)CC1.
What is the InChIKey of tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate?
The InChIKey is FWUGGVLAYUYECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClNO2/c1-9(2,3)13-8(12)11(5-4-10)6-7-11/h4-7H2,1-3H3/q+1.
What are the key properties of tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate?
tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate has a molecular weight of 206.69 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-chloroethyl)aziridin-1-ium-1-carboxylate is sourced from PubChem (CID 123163681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).