1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate

C13H22ClNO4 — CID 165438815

IUPAC1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OCCl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClNO4/c1-9-7-10(11(16)18-8-14)5-6-15(9)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyOUZANLOUVQMOMY-ZJUUUORDSA-N
MW291.78 g/mol
LogP2.76
Rot. Bonds2

About 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 165438815) has the molecular formula C13H22ClNO4 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
PubChem CID165438815
Molecular FormulaC13H22ClNO4
Molecular Weight291.78 g/mol
Exact Mass291.12
IUPAC Name1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate
SMILESC[C@@H]1C[C@@H](C(=O)OCCl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22ClNO4/c1-9-7-10(11(16)18-8-14)5-6-15(9)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyOUZANLOUVQMOMY-ZJUUUORDSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.76
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-(chloromethyl) (2S)-azetidine-1,2-dicarboxylate
CID 171393356
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl (2R,4S)-4-ethynyl-2-methylpiperidine-1-carboxylate
CID 125425976
tert-butyl (2S)-4-tert-butyl-2-methylpiperidine-1-carboxylate
CID 102268017
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
1-O-tert-butyl 2-O-(chloromethyl) (2S,3R)-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 165438949
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
tert-butyl 4-(2-ethoxy-2-oxoethyl)-2-methylpiperidine-1-carboxylate
CID 119029033
2-O-tert-butyl 8-O-(chloromethyl) (1S,7S,8S)-2-azabicyclo[5.1.0]octane-2,8-dicarboxylate
CID 165439073
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
tert-butyl (2R,4R)-4-(4-aminophenyl)-2-methylpiperidine-1-carboxylate
CID 97305072

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate (CID 165438815) is 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate is C[C@@H]1C[C@@H](C(=O)OCCl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is OUZANLOUVQMOMY-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H22ClNO4/c1-9-7-10(11(16)18-8-14)5-6-15(9)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of 1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 291.78 g/mol, XLogP of 2.76, 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 4-O-(chloromethyl) (2R,4S)-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 165438815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).