(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid

C22H23NO6 — CID 40816082

IUPAC(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCC[C@@H](C(=O)O)C4)c(C)c3cc2c1C
InChIInChI=1S/C22H23NO6/c1-11-13(3)28-18-9-19-16(7-15(11)18)12(2)17(22(27)29-19)8-20(24)23-6-4-5-14(10-23)21(25)26/h7,9,14H,4-6,8,10H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyQADHZFBIOZXPRB-CQSZACIVSA-N
MW397.43 g/mol
LogP3.33
Rot. Bonds3

About (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid

(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid (PubChem CID 40816082) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid
PubChem CID40816082
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCC[C@@H](C(=O)O)C4)c(C)c3cc2c1C
InChIInChI=1S/C22H23NO6/c1-11-13(3)28-18-9-19-16(7-15(11)18)12(2)17(22(27)29-19)8-20(24)23-6-4-5-14(10-23)21(25)26/h7,9,14H,4-6,8,10H2,1-3H3,(H,25,26)/t14-/m1/s1
InChIKeyQADHZFBIOZXPRB-CQSZACIVSA-N
XLogP3.33
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
3,5-dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)furo[3,2-g]chromen-7-one
CID 4914333
(3R)-1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 40854959
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40816335
(1S,9S)-11-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163083183
6-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-3,5-dimethylfuro[3,2-g]chromen-7-one
CID 5143313
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 78996821
1-[2-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
2,3,4,9-tetramethyl-8-(2-oxo-2-piperidin-1-ylethyl)furo[2,3-f]chromen-7-one
CID 4914357
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3827747
(1S,2R,9R)-11-[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125429543
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidine-3-carboxylic acid
CID 43355935

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid (CID 40816082) is (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid is Cc1oc2cc3oc(=O)c(CC(=O)N4CCC[C@@H](C(=O)O)C4)c(C)c3cc2c1C.
What is the InChIKey of (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid?
The InChIKey is QADHZFBIOZXPRB-CQSZACIVSA-N. The full InChI is InChI=1S/C22H23NO6/c1-11-13(3)28-18-9-19-16(7-15(11)18)12(2)17(22(27)29-19)8-20(24)23-6-4-5-14(10-23)21(25)26/h7,9,14H,4-6,8,10H2,1-3H3,(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 40816082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).