(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid

C16H18N2O5 — CID 68751705

IUPAC(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@H]3CN(C(=O)O)CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O5/c1-23-11-4-2-10(3-5-11)8-18-14(19)12-6-7-17(16(21)22)9-13(12)15(18)20/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyZMACETBDNBKUKM-OLZOCXBDSA-N
MW318.33 g/mol
LogP1.18
Rot. Bonds3

About (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid

(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid (PubChem CID 68751705) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid
PubChem CID68751705
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid
SMILESCOc1ccc(CN2C(=O)[C@H]3CN(C(=O)O)CC[C@H]3C2=O)cc1
InChIInChI=1S/C16H18N2O5/c1-23-11-4-2-10(3-5-11)8-18-14(19)12-6-7-17(16(21)22)9-13(12)15(18)20/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12-,13+/m1/s1
InChIKeyZMACETBDNBKUKM-OLZOCXBDSA-N
XLogP1.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboxylic acid
CID 69258628
5-benzyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 177172129
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3-hydroxypiperidine-1-carboxylic acid
CID 118904483
(3S,4R)-3-(5-methoxy-2-pyridinyl)piperidine-1,4-dicarboxylic acid
CID 161394230
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261
3-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 51646647
ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 154942705
1-O-tert-butyl 5-O-methyl (1R,3aS,7aS)-2-[(4-methoxyphenyl)methyl]-3-oxo-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-1,5-dicarboxylate
CID 134999183
(3S)-3-[(1R)-1-hydroxyethyl]-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 54758410
1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 140665359

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The IUPAC name of (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid (CID 68751705) is (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid.
What is the SMILES notation for (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The canonical SMILES for (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid is COc1ccc(CN2C(=O)[C@H]3CN(C(=O)O)CC[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
The InChIKey is ZMACETBDNBKUKM-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-11-4-2-10(3-5-11)8-18-14(19)12-6-7-17(16(21)22)9-13(12)15(18)20/h2-5,12-13H,6-9H2,1H3,(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid?
(3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 68751705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).