1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate

C13H22ClNO4 — CID 124708337

IUPAC1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](Cl)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO4/c1-9(14)18-11(16)10-5-7-15(8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyZFFVDDOGEJPYIX-VIFPVBQESA-N
MW291.77 g/mol
LogP2.76
Rot. Bonds2

About 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate (PubChem CID 124708337) has the molecular formula C13H22ClNO4 and a molecular weight of 291.77 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
PubChem CID124708337
Molecular FormulaC13H22ClNO4
Molecular Weight291.77 g/mol
Exact Mass291.12
IUPAC Name1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate
SMILESC[C@@H](Cl)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22ClNO4/c1-9(14)18-11(16)10-5-7-15(8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyZFFVDDOGEJPYIX-VIFPVBQESA-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 ≤ 500291.77
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-tert-butyl 4-O-(1-methoxypropan-2-yl) piperidine-1,4-dicarboxylate
CID 68535093
4-O-[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55540874
1-O-tert-butyl 4-O-[(1S)-1-phenylethyl] piperidine-1,4-dicarboxylate
CID 138393461
1-O-tert-butyl 4-O-[1-(2-methylpropylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 55422887
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[5-(1-chloroethoxy)-5-oxopentyl]piperidine-1-carboxylate
CID 68522837
1-O-tert-butyl 4-O-[1-(4-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46826612
1-O-tert-butyl 4-O-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924509
1-O-tert-butyl 4-O-[1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 46625850
1-O-tert-butyl 4-O-[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8998706
1-O-tert-butyl 4-O-[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] piperidine-1,4-dicarboxylate
CID 8924588
1-O-tert-butyl 4-O-(methylsulfanylmethyl) piperidine-1,4-dicarboxylate
CID 163304307

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate (CID 124708337) is 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate is C[C@@H](Cl)OC(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate?
The InChIKey is ZFFVDDOGEJPYIX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22ClNO4/c1-9(14)18-11(16)10-5-7-15(8-6-10)12(17)19-13(2,3)4/h9-10H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate has a molecular weight of 291.77 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-[(1R)-1-chloroethyl] piperidine-1,4-dicarboxylate is sourced from PubChem (CID 124708337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).