tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride

C9H19ClN2O2 — CID 45072199

IUPACtert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(CN)C1.Cl
InChIInChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-5-7(4-10)6-11;/h7H,4-6,10H2,1-3H3;1H
InChIKeyXJTMMJUCRQWXCE-UHFFFAOYSA-N
MW222.72 g/mol
LogP1.23
Rot. Bonds1

About tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride

tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride (PubChem CID 45072199) has the molecular formula C9H19ClN2O2 and a molecular weight of 222.72 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
PubChem CID45072199
Molecular FormulaC9H19ClN2O2
Molecular Weight222.72 g/mol
Exact Mass222.11
IUPAC Nametert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC(CN)C1.Cl
InChIInChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-5-7(4-10)6-11;/h7H,4-6,10H2,1-3H3;1H
InChIKeyXJTMMJUCRQWXCE-UHFFFAOYSA-N
XLogP1.23
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
CID 129317740
tert-butyl 8-(aminomethyl)-3-azabicyclo[3.2.1]octane-3-carboxylate;ethane;hydrochloride
CID 171703235
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,5S)-3-amino-5-methylpiperidine-1-carboxylate
CID 67986310
tert-butyl (3S,5S)-3-amino-5-hydroxypiperidine-1-carboxylate
CID 124510092
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-amino-5-hydroxypiperidine-1-carboxylate
CID 83680140
tert-butyl (3S,5R)-3-amino-5-methylpiperidine-1-carboxylate
CID 118796258
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride (CID 45072199) is tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC(CN)C1.Cl.
What is the InChIKey of tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
The InChIKey is XJTMMJUCRQWXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2.ClH/c1-9(2,3)13-8(12)11-5-7(4-10)6-11;/h7H,4-6,10H2,1-3H3;1H.
What are the key properties of tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride?
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride has a molecular weight of 222.72 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45072199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).