butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

C17H19NO5 — CID 7000417

IUPACbutyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O
InChIInChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,13,21-22H,3-4,9H2,1-2H3/t13-,16-,17-/m1/s1
InChIKeyYEHLRJRSMNPEDT-KBRIMQKVSA-N
MW317.34 g/mol
LogP1.19
Rot. Bonds4

About butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate

butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (PubChem CID 7000417) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.

Molecular Properties

Compound Namebutyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
PubChem CID7000417
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namebutyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
SMILESCCCCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O
InChIInChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,13,21-22H,3-4,9H2,1-2H3/t13-,16-,17-/m1/s1
InChIKeyYEHLRJRSMNPEDT-KBRIMQKVSA-N
XLogP1.19
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl (3R,3aR,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7098799
2-methylpropyl 3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 78423212
prop-2-enyl (3aS,8bS)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 7205794
2-methylpropyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6923221
propan-2-yl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate
CID 6974474
3-acetyl-3a,8b-dihydroxy-2-methyl-3H-indeno[1,2-b]pyrrol-4-one
CID 78435463
butyl 9-hydroxyfluorene-9-carboxylate;silver
CID 122424754
dipentyl fluorene-9,9-dicarboxylate
CID 126715860
butyl 3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidine-2-carboxylate
CID 70619212
butyl 2-[9-(1-butoxy-1-oxopentan-2-yl)fluoren-9-yl]pentanoate
CID 141442960
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
butyl 1-(1,3-dioxoisoindol-2-yl)cyclopropane-1-carboxylate
CID 86677371

Frequently Asked Questions

What is the IUPAC name of butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The IUPAC name of butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate (CID 7000417) is butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate.
What is the SMILES notation for butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The canonical SMILES for butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is CCCCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O.
What is the InChIKey of butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
The InChIKey is YEHLRJRSMNPEDT-KBRIMQKVSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-4-9-23-15(20)13-10(2)18-17(22)12-8-6-5-7-11(12)14(19)16(13,17)21/h5-8,13,21-22H,3-4,9H2,1-2H3/t13-,16-,17-/m1/s1.
What are the key properties of butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate?
butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3S,3aS,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-3H-indeno[1,2-b]pyrrole-3-carboxylate is sourced from PubChem (CID 7000417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).