tert-butyl azetidine-3-carboxylate;hydrochloride

C8H16ClNO2 — CID 67346984

IUPACtert-butyl azetidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CNC1.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-8(2,3)11-7(10)6-4-9-5-6;/h6,9H,4-5H2,1-3H3;1H
InChIKeyJROLDIFBZMRPMP-UHFFFAOYSA-N
MW193.67 g/mol
LogP0.97
Rot. Bonds1

About tert-butyl azetidine-3-carboxylate;hydrochloride

tert-butyl azetidine-3-carboxylate;hydrochloride (PubChem CID 67346984) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is tert-butyl azetidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl azetidine-3-carboxylate;hydrochloride
PubChem CID67346984
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Nametert-butyl azetidine-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)C1CNC1.Cl
InChIInChI=1S/C8H15NO2.ClH/c1-8(2,3)11-7(10)6-4-9-5-6;/h6,9H,4-5H2,1-3H3;1H
InChIKeyJROLDIFBZMRPMP-UHFFFAOYSA-N
XLogP0.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(methylamino)propanoate
CID 14760311
Di-tert-butyl 3,3'-Iminodipropionate
CID 10945622
Methyl azetidine-3-carboxylate hydrochloride
CID 21100040
tert-Butyl azetidine-3-carboxylate
CID 21828700
Ethyl azetidine-3-carboxylate hydrochloride
CID 44828820
Methyl azetidine-3-carboxylate
CID 20132751
Ethyl azetidine-3-carboxylate
CID 21717027
Tert-butyl 3-fluoroazetidine-3-carboxylate
CID 121604726
Tert-butyl 3-(fluoromethyl)azetidine-3-carboxylate
CID 165738531
Tert-butyl 3-(butylamino)propanoate
CID 14112938
tert-Butyl 3-(neopentylamino)propanoate, AldrichCPR
CID 14891188
tert-Butyl 3-[(2-methylpropyl)amino]propanoate
CID 18997524

Frequently Asked Questions

What is the IUPAC name of tert-butyl azetidine-3-carboxylate;hydrochloride?
The IUPAC name of tert-butyl azetidine-3-carboxylate;hydrochloride (CID 67346984) is tert-butyl azetidine-3-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl azetidine-3-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl azetidine-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)C1CNC1.Cl.
What is the InChIKey of tert-butyl azetidine-3-carboxylate;hydrochloride?
The InChIKey is JROLDIFBZMRPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.ClH/c1-8(2,3)11-7(10)6-4-9-5-6;/h6,9H,4-5H2,1-3H3;1H.
What are the key properties of tert-butyl azetidine-3-carboxylate;hydrochloride?
tert-butyl azetidine-3-carboxylate;hydrochloride has a molecular weight of 193.67 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl azetidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 67346984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).