1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate

C16H29ClN2O4 — CID 165440702

IUPAC1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate
SMILESCC(C)N(C)C1CC(C(=O)OCCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29ClN2O4/c1-11(2)18(6)13-7-12(14(20)22-10-17)8-19(9-13)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3
InChIKeyKOYJEYJPVMWNCN-UHFFFAOYSA-N
MW348.87 g/mol
LogP2.69
Rot. Bonds4

About 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate (PubChem CID 165440702) has the molecular formula C16H29ClN2O4 and a molecular weight of 348.87 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate
PubChem CID165440702
Molecular FormulaC16H29ClN2O4
Molecular Weight348.87 g/mol
Exact Mass348.18
IUPAC Name1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate
SMILESCC(C)N(C)C1CC(C(=O)OCCl)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H29ClN2O4/c1-11(2)18(6)13-7-12(14(20)22-10-17)8-19(9-13)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3
InChIKeyKOYJEYJPVMWNCN-UHFFFAOYSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,5R)-3-(methylaminomethyl)-5-[methyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 143729730
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
tert-butyl (3S,5R)-5-[methyl(propan-2-yl)amino]piperidine-3-carboxylate
CID 125456848
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
CID 118295970
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 23291151
1-O-tert-butyl 3-O,5-O-dimethyl piperidine-1,3,5-tricarboxylate;5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,5-dicarboxylic acid
CID 167587673
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate (CID 165440702) is 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate is CC(C)N(C)C1CC(C(=O)OCCl)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate?
The InChIKey is KOYJEYJPVMWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN2O4/c1-11(2)18(6)13-7-12(14(20)22-10-17)8-19(9-13)15(21)23-16(3,4)5/h11-13H,7-10H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate has a molecular weight of 348.87 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-(chloromethyl) 5-[methyl(propan-2-yl)amino]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 165440702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).