(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid

C20H23NO4 — CID 97113556

IUPAC(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2cccc(-c3ccc(C)o3)c2)C1
InChIInChI=1S/C20H23NO4/c1-3-20(19(23)24)10-5-11-21(13-20)18(22)16-7-4-6-15(12-16)17-9-8-14(2)25-17/h4,6-9,12H,3,5,10-11,13H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyNVMVJWNJXJQVKT-HXUWFJFHSA-N
MW341.41 g/mol
LogP3.97
Rot. Bonds4

About (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid

(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid (PubChem CID 97113556) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
PubChem CID97113556
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid
SMILESCC[C@@]1(C(=O)O)CCCN(C(=O)c2cccc(-c3ccc(C)o3)c2)C1
InChIInChI=1S/C20H23NO4/c1-3-20(19(23)24)10-5-11-21(13-20)18(22)16-7-4-6-15(12-16)17-9-8-14(2)25-17/h4,6-9,12H,3,5,10-11,13H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyNVMVJWNJXJQVKT-HXUWFJFHSA-N
XLogP3.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorobenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134559
1-(3,5-dimethylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63134169
3-ethyl-1-(3-morpholin-4-ylbenzoyl)piperidine-3-carboxylic acid
CID 72939313
3-ethyl-1-(3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63146415
2-methyl-9-[3-(5-methylfuran-2-yl)benzoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72861143
3-ethyl-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylic acid
CID 63134440
1-[3-(dimethylamino)benzoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 63144613
(3R)-3-ethyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 97147798
1-(3-chlorobenzoyl)-4-ethylpiperidine-4-carboxylic acid
CID 63124878
3-ethyl-1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylic acid
CID 63134182
3-ethyl-1-(5-hydroxypyridine-3-carbonyl)piperidine-3-carboxylic acid
CID 63850482
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid (CID 97113556) is (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid is CC[C@@]1(C(=O)O)CCCN(C(=O)c2cccc(-c3ccc(C)o3)c2)C1.
What is the InChIKey of (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid?
The InChIKey is NVMVJWNJXJQVKT-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-20(19(23)24)10-5-11-21(13-20)18(22)16-7-4-6-15(12-16)17-9-8-14(2)25-17/h4,6-9,12H,3,5,10-11,13H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid?
(3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-1-[3-(5-methylfuran-2-yl)benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97113556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).