propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

C16H17NO5 — CID 6974474

IUPACpropan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OC(C)C
InChIInChI=1S/C16H17NO5/c1-8(2)22-14(19)12-9(3)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-8,12,20-21H,1-3H3/t12?,15-,16+/m0/s1
InChIKeyBXMMJKHIFASTSL-FFPFEORLSA-N
MW303.31 g/mol
LogP0.80
Rot. Bonds2

About propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 6974474) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID6974474
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namepropan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OC(C)C
InChIInChI=1S/C16H17NO5/c1-8(2)22-14(19)12-9(3)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-8,12,20-21H,1-3H3/t12?,15-,16+/m0/s1
InChIKeyBXMMJKHIFASTSL-FFPFEORLSA-N
XLogP0.80
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 78423212
2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6923221
prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7205794
3-acetyl-3a,8b-dihydroxy-2-methyl-3H-indeno[1,2-b]pyrrol-4-one
CID 78435463
propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7098799
butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7000417
propan-2-yl 2-[9-(2-oxo-2-propan-2-yloxyethyl)fluoren-9-yl]acetate
CID 141442965
methyl (3aS,8bS)-8b-hydroxy-2-(4-methylphenyl)-4-oxo-3H-indeno[1,2-b]pyrrole-3a-carboxylate
CID 132608814
propan-2-yl (2S)-2-hydroxy-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 162401307
propan-2-yl 9-acetyloxyfluorene-9-carboxylate
CID 21241009
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (CID 6974474) is propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is CC1=N[C@@]2(O)c3ccccc3C(=O)[C@@]2(O)C1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is BXMMJKHIFASTSL-FFPFEORLSA-N. The full InChI is InChI=1S/C16H17NO5/c1-8(2)22-14(19)12-9(3)17-16(21)11-7-5-4-6-10(11)13(18)15(12,16)20/h4-8,12,20-21H,1-3H3/t12?,15-,16+/m0/s1.
What are the key properties of propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 6974474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).