tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate

C9H18N2O2 — CID 135397248

IUPACtert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6-7(10)5-11(6)8(12)13-9(2,3)4/h6-7H,5,10H2,1-4H3/t6-,7?/m0/s1
InChIKeyKMNTYEYDNBONGP-PKPIPKONSA-N
MW186.25 g/mol
LogP0.95
Rot. Bonds

About tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate

tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate (PubChem CID 135397248) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
PubChem CID135397248
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nametert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
SMILESC[C@H]1C(N)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O2/c1-6-7(10)5-11(6)8(12)13-9(2,3)4/h6-7H,5,10H2,1-4H3/t6-,7?/m0/s1
InChIKeyKMNTYEYDNBONGP-PKPIPKONSA-N
XLogP0.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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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Related Compounds

tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2R,3R)-3-amino-2-methylpiperidine-1-carboxylate;hydrochloride
CID 166638368
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl 2-methyl-3-(methylsulfonylmethyl)azetidine-1-carboxylate
CID 175568283
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl (1S,5R)-5-amino-2-azabicyclo[2.2.0]hexane-2-carboxylate
CID 130337237
tert-butyl 3-amino-2-cyclohexylazetidine-1-carboxylate
CID 82380938

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate (CID 135397248) is tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate is C[C@H]1C(N)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate?
The InChIKey is KMNTYEYDNBONGP-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-6-7(10)5-11(6)8(12)13-9(2,3)4/h6-7H,5,10H2,1-4H3/t6-,7?/m0/s1.
What are the key properties of tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate?
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 135397248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).