ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate

C17H22ClNO5 — CID 30880442

IUPACethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(OC)c2)C1
InChIInChI=1S/C17H22ClNO5/c1-4-24-17(21)11-6-5-7-19(10-11)16(20)12-8-13(18)15(23-3)14(9-12)22-2/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1
InChIKeyZWZZDNNCZUZPTC-LLVKDONJSA-N
MW355.82 g/mol
LogP2.77
Rot. Bonds5

About ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate

ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate (PubChem CID 30880442) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
PubChem CID30880442
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Nameethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(OC)c2)C1
InChIInChI=1S/C17H22ClNO5/c1-4-24-17(21)11-6-5-7-19(10-11)16(20)12-8-13(18)15(23-3)14(9-12)22-2/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1
InChIKeyZWZZDNNCZUZPTC-LLVKDONJSA-N
XLogP2.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3S)-1-(3,5-dichloro-4-methoxybenzoyl)piperidine-3-carboxylate
CID 52510977
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
1-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoyl]-N-methylpiperidine-3-carboxamide
CID 119128285
(3S)-1-[3-chloro-5-methoxy-4-(3-methylbutoxy)benzoyl]piperidine-3-carboxylic acid
CID 119113443
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
ethyl 1-(2,4-dimethoxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 110763375
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654
ethyl (3S)-1-(4-chloro-3-piperidin-1-ylsulfonylbenzoyl)piperidine-3-carboxylate
CID 42524067
N-propyl-1-(3,4,5-trimethoxybenzoyl)piperidine-3-carboxamide
CID 49402246
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate (CID 30880442) is ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(Cl)c(OC)c(OC)c2)C1.
What is the InChIKey of ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate?
The InChIKey is ZWZZDNNCZUZPTC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-4-24-17(21)11-6-5-7-19(10-11)16(20)12-8-13(18)15(23-3)14(9-12)22-2/h8-9,11H,4-7,10H2,1-3H3/t11-/m1/s1.
What are the key properties of ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate has a molecular weight of 355.82 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3-chloro-4,5-dimethoxybenzoyl)piperidine-3-carboxylate is sourced from PubChem (CID 30880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).