(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

C18H23NO5 — CID 95291445

IUPAC(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C18H23NO5/c1-23-9-2-8-19-16(20)6-4-14(18(21)22)17(19)13-3-5-15-12(11-13)7-10-24-15/h3,5,11,14,17H,2,4,6-10H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeySKDDENNPVKWZEY-YOEHRIQHSA-N
MW333.38 g/mol
LogP2.02
Rot. Bonds6

About (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid

(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 95291445) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
PubChem CID95291445
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
SMILESCOCCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)CCO2
InChIInChI=1S/C18H23NO5/c1-23-9-2-8-19-16(20)6-4-14(18(21)22)17(19)13-3-5-15-12(11-13)7-10-24-15/h3,5,11,14,17H,2,4,6-10H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeySKDDENNPVKWZEY-YOEHRIQHSA-N
XLogP2.02
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2S,3R)-2-(4-cyanophenyl)-1-(2-methoxyethyl)-6-oxopiperidine-3-carboxylic acid
CID 95300167
2-(1,3-benzodioxol-5-yl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 23345224
(2S,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281291
(2R,3S)-2-(1-benzothiophen-3-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95281292
2-(2,3-dihydro-1-benzofuran-5-yl)-3-(3-propoxypropyl)-1,3-thiazolidin-4-one
CID 3697497
2-(2,3-dihydro-1-benzofuran-5-yl)cyclopropane-1-carboxylic acid
CID 43810297
1-(2-methoxyethyl)-2-(4-methyl-1,3-thiazol-2-yl)-6-oxopiperidine-3-carboxylic acid
CID 104771708
1-(3-methoxypropyl)-5-oxo-2-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 167776370
4-(3-methoxypropyl)-5-oxo-3-pyridin-4-ylmorpholine-2-carboxylic acid
CID 82021568
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 108648227
2-(4-chlorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 4161026

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid (CID 95291445) is (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is COCCCN1C(=O)CC[C@H](C(=O)O)[C@@H]1c1ccc2c(c1)CCO2.
What is the InChIKey of (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is SKDDENNPVKWZEY-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H23NO5/c1-23-9-2-8-19-16(20)6-4-14(18(21)22)17(19)13-3-5-15-12(11-13)7-10-24-15/h3,5,11,14,17H,2,4,6-10H2,1H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid?
(2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,3-dihydro-1-benzofuran-5-yl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 95291445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).