(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C22H27NO6 — CID 7506328

IUPAC(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C22H27NO6/c1-6-16(23-21(26)29-22(3,4)5)20(25)27-17-11-10-14-13-8-7-9-15(13)19(24)28-18(14)12(17)2/h10-11,16H,6-9H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyCEJXOBGFCNZRRD-INIZCTEOSA-N
MW401.46 g/mol
LogP3.80
Rot. Bonds4

About (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 7506328) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID7506328
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3
InChIInChI=1S/C22H27NO6/c1-6-16(23-21(26)29-22(3,4)5)20(25)27-17-11-10-14-13-8-7-9-15(13)19(24)28-18(14)12(17)2/h10-11,16H,6-9H2,1-5H3,(H,23,26)/t16-/m0/s1
InChIKeyCEJXOBGFCNZRRD-INIZCTEOSA-N
XLogP3.80
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 6568156
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 3338342
(4-methyl-6-oxobenzo[c]chromen-3-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7472257
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 44722127
(4-methyl-6-oxobenzo[c]chromen-3-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 2921306
(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl) 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 3848957
propan-2-yl (2S)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]butanoate
CID 7085290
(4,8-dimethyl-2-oxochromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 3795924
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) (2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 92509291
(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3823673
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 2-[(4-methylphenyl)sulfanylamino]-2-phenylacetate
CID 166806988
(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3769370

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 7506328) is (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c3c(c(=O)oc2c1C)CCC3.
What is the InChIKey of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CEJXOBGFCNZRRD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-6-16(23-21(26)29-22(3,4)5)20(25)27-17-11-10-14-13-8-7-9-15(13)19(24)28-18(14)12(17)2/h10-11,16H,6-9H2,1-5H3,(H,23,26)/t16-/m0/s1.
What are the key properties of (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 401.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 7506328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).