1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate

C20H28ClNO4 — CID 171699825

IUPAC1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClNO4/c1-5-25-17(23)20(14-15-7-6-8-16(21)13-15)9-11-22(12-10-20)18(24)26-19(2,3)4/h6-8,13H,5,9-12,14H2,1-4H3
InChIKeyNENUQWAXNRBEEU-UHFFFAOYSA-N
MW381.90 g/mol
LogP4.46
Rot. Bonds4

About 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate (PubChem CID 171699825) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
PubChem CID171699825
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(Cc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H28ClNO4/c1-5-25-17(23)20(14-15-7-6-8-16(21)13-15)9-11-22(12-10-20)18(24)26-19(2,3)4/h6-8,13H,5,9-12,14H2,1-4H3
InChIKeyNENUQWAXNRBEEU-UHFFFAOYSA-N
XLogP4.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine
CID 70204746
1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 59165785
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
CID 114280549
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-(propan-2-ylcarbamoyl)piperidine-3-carboxylate
CID 26390875
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
ethyl (3R)-3-[(3-chlorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
CID 26334673

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate (CID 171699825) is 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(Cc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate?
The InChIKey is NENUQWAXNRBEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4/c1-5-25-17(23)20(14-15-7-6-8-16(21)13-15)9-11-22(12-10-20)18(24)26-19(2,3)4/h6-8,13H,5,9-12,14H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate has a molecular weight of 381.90 g/mol, XLogP of 4.46, 4 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-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 171699825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).