3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid

C19H17NO7 — CID 102150976

IUPAC3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid
SMILESO=C(O)CCC1=C[C@@H]2O[C@H]1[C@H]1C(=O)N(c3ccc(CC(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C19H17NO7/c21-13(22)6-3-10-8-12-15-16(17(10)27-12)19(26)20(18(15)25)11-4-1-9(2-5-11)7-14(23)24/h1-2,4-5,8,12,15-17H,3,6-7H2,(H,21,22)(H,23,24)/t12-,15-,16-,17+/m0/s1
InChIKeyGKVIMSLRTNHIMM-OSMBCOQSSA-N
MW371.35 g/mol
LogP0.99
Rot. Bonds6

About 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid

3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid (PubChem CID 102150976) has the molecular formula C19H17NO7 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid
PubChem CID102150976
Molecular FormulaC19H17NO7
Molecular Weight371.35 g/mol
Exact Mass371.10
IUPAC Name3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid
SMILESO=C(O)CCC1=C[C@@H]2O[C@H]1[C@H]1C(=O)N(c3ccc(CC(=O)O)cc3)C(=O)[C@H]12
InChIInChI=1S/C19H17NO7/c21-13(22)6-3-10-8-12-15-16(17(10)27-12)19(26)20(18(15)25)11-4-1-9(2-5-11)7-14(23)24/h1-2,4-5,8,12,15-17H,3,6-7H2,(H,21,22)(H,23,24)/t12-,15-,16-,17+/m0/s1
InChIKeyGKVIMSLRTNHIMM-OSMBCOQSSA-N
XLogP0.99
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]propanoic acid
CID 102689477
3-[4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)phenyl]propanoic acid
CID 103979379
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
(3aS,4R,7R,7aR)-2-(4-phenylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 100797157
2-[4-[3-(2,6-dichloroanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860803
3-[4-[(5S,6S)-5-[bis(4-methoxyphenyl)-phenylmethoxy]-6-hydroxy-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]phenyl]propanoic acid
CID 168830107
(4R,5R,6S,7S)-5,6-dihydroxy-2-phenyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11572630
2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]acetic acid
CID 84795976
2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860790
2-[4-[3-(2-methylanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43827298

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid?
The IUPAC name of 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid (CID 102150976) is 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid.
What is the SMILES notation for 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid?
The canonical SMILES for 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid is O=C(O)CCC1=C[C@@H]2O[C@H]1[C@H]1C(=O)N(c3ccc(CC(=O)O)cc3)C(=O)[C@H]12.
What is the InChIKey of 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid?
The InChIKey is GKVIMSLRTNHIMM-OSMBCOQSSA-N. The full InChI is InChI=1S/C19H17NO7/c21-13(22)6-3-10-8-12-15-16(17(10)27-12)19(26)20(18(15)25)11-4-1-9(2-5-11)7-14(23)24/h1-2,4-5,8,12,15-17H,3,6-7H2,(H,21,22)(H,23,24)/t12-,15-,16-,17+/m0/s1.
What are the key properties of 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid?
3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid has a molecular weight of 371.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4S,7S,7aR)-2-[4-(carboxymethyl)phenyl]-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-5-yl]propanoic acid is sourced from PubChem (CID 102150976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).