1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate

C10H16ClNO4 — CID 171393356

IUPAC1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)OCCl
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-5-4-7(12)8(13)15-6-11/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJXLPGUPPKKLTLH-ZETCQYMHSA-N
MW249.69 g/mol
LogP1.74
Rot. Bonds2

About 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate (PubChem CID 171393356) has the molecular formula C10H16ClNO4 and a molecular weight of 249.69 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
PubChem CID171393356
Molecular FormulaC10H16ClNO4
Molecular Weight249.69 g/mol
Exact Mass249.08
IUPAC Name1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1C(=O)OCCl
InChIInChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-5-4-7(12)8(13)15-6-11/h7H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyJXLPGUPPKKLTLH-ZETCQYMHSA-N
XLogP1.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
CID 165438815
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949
tert-butyl (2R)-2-(hydrazinecarbonyl)azetidine-1-carboxylate
CID 129408107
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
2-O-tert-butyl 6-O-(chloromethyl) 6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 165440416
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate (CID 171393356) is 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@H]1C(=O)OCCl.
What is the InChIKey of 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate?
The InChIKey is JXLPGUPPKKLTLH-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H16ClNO4/c1-10(2,3)16-9(14)12-5-4-7(12)8(13)15-6-11/h7H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate has a molecular weight of 249.69 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate is sourced from PubChem (CID 171393356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).