cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid

C21H29ClN2O6 — CID 3044659

IUPACcyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESNC1(C(=O)OC2CCCCC2)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O2.C2H2O4/c20-16-8-6-15(7-9-16)14-22-12-10-19(21,11-13-22)18(23)24-17-4-2-1-3-5-17;3-1(4)2(5)6/h6-9,17H,1-5,10-14,21H2;(H,3,4)(H,5,6)
InChIKeyZOTLHPCHTHZNCI-UHFFFAOYSA-N
MW440.92 g/mol
LogP2.66
Rot. Bonds4

About cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid

cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid (PubChem CID 3044659) has the molecular formula C21H29ClN2O6 and a molecular weight of 440.92 g/mol. Its IUPAC name is cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namecyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
PubChem CID3044659
Molecular FormulaC21H29ClN2O6
Molecular Weight440.92 g/mol
Exact Mass440.17
IUPAC Namecyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESNC1(C(=O)OC2CCCCC2)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H27ClN2O2.C2H2O4/c20-16-8-6-15(7-9-16)14-22-12-10-19(21,11-13-22)18(23)24-17-4-2-1-3-5-17;3-1(4)2(5)6/h6-9,17H,1-5,10-14,21H2;(H,3,4)(H,5,6)
InChIKeyZOTLHPCHTHZNCI-UHFFFAOYSA-N
XLogP2.66
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, ethyl ester, ethanedioate (1:2)
CID 3044629
Oxalic acid--propyl 4-amino-1-benzylpiperidine-4-carboxylate (1/1)
CID 3044633
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, 1-methylethyl ester, ethanedioate (1:2)
CID 3044635
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, butyl ester, ethanedioate (1:2)
CID 3044637
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, 2-methylpropyl ester, ethanedioate (1:2)
CID 3044639
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, pentyl ester, ethanedioate (1:2)
CID 3044641
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, hexyl ester, ethanedioate (1:2)
CID 3044643
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, heptyl ester, ethanedioate (1:2)
CID 3044645
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, octyl ester, ethanedioate (1:2)
CID 3044647
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, decyl ester, ethanedioate (1:2)
CID 3044649
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, dodecyl ester, ethanedioate (1:2)
CID 3044651
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, cyclohexyl ester, ethanedioate (1:2)
CID 3044653

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The IUPAC name of cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid (CID 3044659) is cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The canonical SMILES for cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid is NC1(C(=O)OC2CCCCC2)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The InChIKey is ZOTLHPCHTHZNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2.C2H2O4/c20-16-8-6-15(7-9-16)14-22-12-10-19(21,11-13-22)18(23)24-17-4-2-1-3-5-17;3-1(4)2(5)6/h6-9,17H,1-5,10-14,21H2;(H,3,4)(H,5,6).
What are the key properties of cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid has a molecular weight of 440.92 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).