1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid

C16H21ClN2O5 — CID 11696133

IUPAC1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O5/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-19-4-2-10(3-5-19)15(20)21/h8-10H,2-7,18H2,1H3,(H,20,21)
InChIKeyDNXJUBHURQGEIO-UHFFFAOYSA-N
MW356.81 g/mol
LogP1.88
Rot. Bonds6

About 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid

1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid (PubChem CID 11696133) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
PubChem CID11696133
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)O)CC1
InChIInChI=1S/C16H21ClN2O5/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-19-4-2-10(3-5-19)15(20)21/h8-10H,2-7,18H2,1H3,(H,20,21)
InChIKeyDNXJUBHURQGEIO-UHFFFAOYSA-N
XLogP1.88
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625575
2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625406
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10741078
2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625493
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
1-[5-(4-amino-5-chloro-2-methoxyphenyl)-5-oxopentyl]piperidine-4-carboxamide
CID 19081936
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 11059976
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
CID 60733590
2-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
N-(4-amino-5-chloro-2-methoxyphenyl)-1-hexylpiperidine-4-carboxamide
CID 13216250

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid (CID 11696133) is 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid?
The InChIKey is DNXJUBHURQGEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O5/c1-23-14-9-13(18)12(17)8-11(14)16(22)24-7-6-19-4-2-10(3-5-19)15(20)21/h8-10H,2-7,18H2,1H3,(H,20,21).
What are the key properties of 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid?
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid has a molecular weight of 356.81 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 11696133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).