ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate

C19H23NO4 — CID 42242316

IUPACethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1
InChIInChI=1S/C19H23NO4/c1-4-23-19(22)14-6-5-9-20(11-14)18(21)17-13(3)15-10-12(2)7-8-16(15)24-17/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1
InChIKeyDUEOTEWCKYIIPF-CQSZACIVSA-N
MW329.40 g/mol
LogP3.46
Rot. Bonds3

About ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate

ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate (PubChem CID 42242316) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
PubChem CID42242316
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1
InChIInChI=1S/C19H23NO4/c1-4-23-19(22)14-6-5-9-20(11-14)18(21)17-13(3)15-10-12(2)7-8-16(15)24-17/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1
InChIKeyDUEOTEWCKYIIPF-CQSZACIVSA-N
XLogP3.46
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-1-(2,4-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338523
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
(3,5-dimethyl-1-benzofuran-2-yl)-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methanone
CID 70731536
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-(2-methylfuran-3-carbonyl)piperidine-3-carboxylate
CID 43406992
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl 1-(cyclopentene-1-carbonyl)piperidine-3-carboxylate
CID 46113474
ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-3-carboxylate
CID 2940373
ethyl 1-(3,5-dichlorobenzoyl)piperidine-3-carboxylate
CID 43404461
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate (CID 42242316) is ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2oc3ccc(C)cc3c2C)C1.
What is the InChIKey of ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
The InChIKey is DUEOTEWCKYIIPF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23NO4/c1-4-23-19(22)14-6-5-9-20(11-14)18(21)17-13(3)15-10-12(2)7-8-16(15)24-17/h7-8,10,14H,4-6,9,11H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate?
ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(3,5-dimethyl-1-benzofuran-2-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 42242316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).