tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate

C11H20ClNO3 — CID 106300353

IUPACtert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C11H20ClNO3/c1-10(2,3)16-9(14)13-11(8-12)4-6-15-7-5-11/h4-8H2,1-3H3,(H,13,14)
InChIKeyIBJFEVCZJVVMMI-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.30
Rot. Bonds2

About tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate

tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate (PubChem CID 106300353) has the molecular formula C11H20ClNO3 and a molecular weight of 249.74 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
PubChem CID106300353
Molecular FormulaC11H20ClNO3
Molecular Weight249.74 g/mol
Exact Mass249.11
IUPAC Nametert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCl)CCOCC1
InChIInChI=1S/C11H20ClNO3/c1-10(2,3)16-9(14)13-11(8-12)4-6-15-7-5-11/h4-8H2,1-3H3,(H,13,14)
InChIKeyIBJFEVCZJVVMMI-UHFFFAOYSA-N
XLogP2.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-2,2-dimethylpropanamide
CID 106300401
N-[4-(chloromethyl)oxan-4-yl]-2-methylcyclopropane-1-carboxamide
CID 106300320
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
CID 170203824
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-(2-oxopropyl)cyclopropyl]carbamate
CID 115071653
N-[4-(chloromethyl)oxan-4-yl]-2-methylsulfanylacetamide
CID 106300644
N-[4-(chloromethyl)oxan-4-yl]-3-methylbutanamide
CID 106300477
tert-butyl N-[1-[dideuterio(iodo)methyl]cyclopropyl]carbamate
CID 175970767
3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
N-[3-(chloromethyl)oxolan-3-yl]acetamide
CID 131008261
tert-butyl N-[(4-ethyloxan-4-yl)methyl]carbamate
CID 130674392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate (CID 106300353) is tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate is CC(C)(C)OC(=O)NC1(CCl)CCOCC1.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate?
The InChIKey is IBJFEVCZJVVMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO3/c1-10(2,3)16-9(14)13-11(8-12)4-6-15-7-5-11/h4-8H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate?
tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate has a molecular weight of 249.74 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)oxan-4-yl]carbamate is sourced from PubChem (CID 106300353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).