(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid

C21H21NO6 — CID 6351320

IUPAC(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1coc2c(C)c3oc(=O)c(CC(=O)N4CCC[C@H]4C(=O)O)c(C)c3cc12
InChIInChI=1S/C21H21NO6/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyJLNWOVCZWIYBFU-INIZCTEOSA-N
MW383.40 g/mol
LogP3.08
Rot. Bonds3

About (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 6351320) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID6351320
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1coc2c(C)c3oc(=O)c(CC(=O)N4CCC[C@H]4C(=O)O)c(C)c3cc12
InChIInChI=1S/C21H21NO6/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyJLNWOVCZWIYBFU-INIZCTEOSA-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-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
1-[2-(5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetyl]piperidine-2-carboxylic acid
CID 4266891
1-[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3719695
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
1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
N-propan-2-yl-2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839643
(2S)-1-[2-[4-methyl-7-(2-methylprop-2-enoxy)-2-oxochromen-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 11920928
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 162917797
6-(iodomethyl)-3,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 18421443
(2S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 6358080
N-(oxolan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 43912877
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 6351320) is (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1coc2c(C)c3oc(=O)c(CC(=O)N4CCC[C@H]4C(=O)O)c(C)c3cc12.
What is the InChIKey of (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JLNWOVCZWIYBFU-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO6/c1-10-9-27-18-12(3)19-14(7-13(10)18)11(2)15(21(26)28-19)8-17(23)22-6-4-5-16(22)20(24)25/h7,9,16H,4-6,8H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3,5,9-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 (2S)-1-[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6351320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).