tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate

C10H20N2O3 — CID 130606000

IUPACtert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
SMILESCNC1(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-5-10(6-12,7-13)11-4/h11,13H,5-7H2,1-4H3
InChIKeyWHDYLUVHYNFEPY-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.19
Rot. Bonds2

About tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate (PubChem CID 130606000) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
PubChem CID130606000
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Nametert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate
SMILESCNC1(CO)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-5-10(6-12,7-13)11-4/h11,13H,5-7H2,1-4H3
InChIKeyWHDYLUVHYNFEPY-UHFFFAOYSA-N
XLogP0.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 3-ethyl-3-(methylamino)pyrrolidine-1-carboxylate
CID 145231619
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
tert-butyl 3-[(2-cyanoacetyl)amino]-3-(2-hydroxyethyl)azetidine-1-carboxylate
CID 122152999
2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 106178229
2-[3-[(2-amino-2-oxoethyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142237
2-[3-(3-methylbutan-2-ylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142076
tert-butyl 3-[[1-(methylamino)cyclopropyl]methyl]azetidine-1-carboxylate
CID 84702067
2-[3-(butylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142151
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2-methylprop-2-enylamino)azetidin-3-yl]acetic acid
CID 107143193
2-[3-(2,3-dimethylbutylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142785
2-[3-[[2-(dimethylamino)-2-oxoethyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 107142308

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate (CID 130606000) is tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate is CNC1(CO)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate?
The InChIKey is WHDYLUVHYNFEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3/c1-9(2,3)15-8(14)12-5-10(6-12,7-13)11-4/h11,13H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate has a molecular weight of 216.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-3-(methylamino)azetidine-1-carboxylate is sourced from PubChem (CID 130606000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).