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

C19H27ClN2O6 — CID 3044657

IUPACbutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14;3-1(4)2(5)6/h4-7H,2-3,8-13,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyMCTFYEKHLLWCID-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.13
Rot. Bonds6

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

butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid (PubChem CID 3044657) has the molecular formula C19H27ClN2O6 and a molecular weight of 414.89 g/mol. Its IUPAC name is butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid.

Molecular Properties

Compound Namebutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
PubChem CID3044657
Molecular FormulaC19H27ClN2O6
Molecular Weight414.89 g/mol
Exact Mass414.16
IUPAC Namebutyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid
SMILESCCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14;3-1(4)2(5)6/h4-7H,2-3,8-13,19H2,1H3;(H,3,4)(H,5,6)
InChIKeyMCTFYEKHLLWCID-UHFFFAOYSA-N
XLogP2.13
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-Piperidinecarboxylic acid, 4-amino-1-((4-chlorophenyl)methyl)-, sulfate (1:1)
CID 3044627
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, ethyl ester, ethanedioate (1:2)
CID 3044629
4-Piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, methyl ester, ethanedioate (1:1)
CID 3044631
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

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The IUPAC name of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid (CID 3044657) is butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid.
What is the SMILES notation for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The canonical SMILES for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid is CCCCOC(=O)C1(N)CCN(Cc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O.
What is the InChIKey of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
The InChIKey is MCTFYEKHLLWCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.C2H2O4/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14;3-1(4)2(5)6/h4-7H,2-3,8-13,19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid?
butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid has a molecular weight of 414.89 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate;oxalic acid is sourced from PubChem (CID 3044657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).