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

C21H21NO6 — CID 3719695

IUPAC1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCCC4C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C21H21NO6/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)
InChIKeyNITDUPUIOBPNPJ-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds3

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

1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 3719695) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID3719695
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1oc2cc3oc(=O)c(CC(=O)N4CCCC4C(=O)O)c(C)c3cc2c1C
InChIInChI=1S/C21H21NO6/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)
InChIKeyNITDUPUIOBPNPJ-UHFFFAOYSA-N
XLogP3.08
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.08
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-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]piperidine-2-carboxylic acid
CID 4593784
(3R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-3-carboxylic acid
CID 40816082
(2R)-2-phenyl-2-[[(2R)-1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carbonyl]amino]acetic acid
CID 95372868
(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 6351320
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
(2S)-1-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 7002032
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 40816335
1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
CID 4266891
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
N-(oxolan-2-ylmethyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 3719695) is 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1oc2cc3oc(=O)c(CC(=O)N4CCCC4C(=O)O)c(C)c3cc2c1C.
What is the InChIKey of 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NITDUPUIOBPNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO6/c1-10-12(3)27-17-9-18-14(7-13(10)17)11(2)15(21(26)28-18)8-19(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25).
What are the key properties of 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3719695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).