2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C17H25ClN2O3 — CID 10831066

IUPAC2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
InChIKeyBUEFUOFMOXJXAR-TXEJJXNPSA-N
MW340.85 g/mol
LogP3.07
Rot. Bonds5

About 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 10831066) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID10831066
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+
InChIKeyBUEFUOFMOXJXAR-TXEJJXNPSA-N
XLogP3.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Cisapride
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Cisapride monohydrate
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Cisapride (USP/INN)
CID 2769
metoclopramide hydrochloride anhydrous
CID 23659
Clebopride
CID 2780
Alimix
CID 13677778
Propoxycaine Hydrochloride
CID 11078
Mosapride
CID 119584
Metoclopramide Hydrochloride
CID 441347
Zacopride
CID 108182

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 10831066) is 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is BUEFUOFMOXJXAR-TXEJJXNPSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3/t11-,12+.
What are the key properties of 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 340.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 10831066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).