tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate

C10H17Cl2NO2 — CID 172523025

IUPACtert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)(CCl)C1
InChIInChI=1S/C10H17Cl2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3
InChIKeyWEMMACUPUIDBLO-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate

tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate (PubChem CID 172523025) has the molecular formula C10H17Cl2NO2 and a molecular weight of 254.16 g/mol. Its IUPAC name is tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate
PubChem CID172523025
Molecular FormulaC10H17Cl2NO2
Molecular Weight254.16 g/mol
Exact Mass253.06
IUPAC Nametert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCl)(CCl)C1
InChIInChI=1S/C10H17Cl2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3
InChIKeyWEMMACUPUIDBLO-UHFFFAOYSA-N
XLogP2.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-Butyl (3-chloropropyl)methylcarbamate
CID 14194551
Tert-butyl 3-(chloromethyl)-3-methoxyazetidine-1-carboxylate
CID 138987645
Tert-butyl 3-chloro-3-methyl-azetidine-1-carboxylate
CID 135394870
Tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
CID 138987542
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
Tert-butyl 3-chloroazetidine-1-carboxylate
CID 53415292
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
CID 59641409
tert-Butyl 3-(chloromethyl)azetidine-1-carboxylate
CID 69246021
tert-butyl N-(2-chloropropyl)-N-methylcarbamate
CID 85772849
tert-butyl N-(1-chloropropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89906447
tert-butyl N-(3-chloropropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 129986956

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate (CID 172523025) is tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCl)(CCl)C1.
What is the InChIKey of tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate?
The InChIKey is WEMMACUPUIDBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO2/c1-9(2,3)15-8(14)13-6-10(4-11,5-12)7-13/h4-7H2,1-3H3.
What are the key properties of tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate?
tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate has a molecular weight of 254.16 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-bis(chloromethyl)azetidine-1-carboxylate is sourced from PubChem (CID 172523025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).