tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate

C9H18N2O2 — CID 51557287

IUPACtert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CN
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(11)6-10/h7H,4-6,10H2,1-3H3/t7-/m0/s1
InChIKeyXTIGSUFOTRCYOO-ZETCQYMHSA-N
MW186.25 g/mol
LogP0.95
Rot. Bonds1

About tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate

tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate (PubChem CID 51557287) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate
PubChem CID51557287
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1CN
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(11)6-10/h7H,4-6,10H2,1-3H3/t7-/m0/s1
InChIKeyXTIGSUFOTRCYOO-ZETCQYMHSA-N
XLogP0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate (CID 51557287) is tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1CN.
What is the InChIKey of tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate?
The InChIKey is XTIGSUFOTRCYOO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-5-4-7(11)6-10/h7H,4-6,10H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate?
tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(aminomethyl)azetidine-1-carboxylate is sourced from PubChem (CID 51557287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).