(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H27ClN2O4 — CID 133111724

IUPAC(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(Cc3cc(OC)c(OCC)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27ClN2O4/c1-4-6-22-10-15-11-23(13-20(15,12-22)19(24)25)9-14-7-17(26-3)18(27-5-2)8-16(14)21/h4,7-8,15H,1,5-6,9-13H2,2-3H3,(H,24,25)/t15-,20-/m0/s1
InChIKeyIIFZVLXCIBABHF-YWZLYKJASA-N
MW394.90 g/mol
LogP2.75
Rot. Bonds8

About (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133111724) has the molecular formula C20H27ClN2O4 and a molecular weight of 394.90 g/mol. Its IUPAC name is (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133111724
Molecular FormulaC20H27ClN2O4
Molecular Weight394.90 g/mol
Exact Mass394.17
IUPAC Name(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@H]2CN(Cc3cc(OC)c(OCC)cc3Cl)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C20H27ClN2O4/c1-4-6-22-10-15-11-23(13-20(15,12-22)19(24)25)9-14-7-17(26-3)18(27-5-2)8-16(14)21/h4,7-8,15H,1,5-6,9-13H2,2-3H3,(H,24,25)/t15-,20-/m0/s1
InChIKeyIIFZVLXCIBABHF-YWZLYKJASA-N
XLogP2.75
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343933
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189
(3aR,6aR)-5-[(4-acetyl-1-methylpyrrol-2-yl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72915356
(3aS,6aS)-5-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880603
(3aR,6aR)-2-[(3-chloro-4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72874812
4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]piperazine-1-sulfonamide
CID 77089726
(3aR,6aR)-5-[(2-chloro-5-fluorophenyl)methyl]-2-(cyclobutylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72896381
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(3aR,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72840768
(3S,4R)-1-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134712962

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133111724) is (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@H]2CN(Cc3cc(OC)c(OCC)cc3Cl)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is IIFZVLXCIBABHF-YWZLYKJASA-N. The full InChI is InChI=1S/C20H27ClN2O4/c1-4-6-22-10-15-11-23(13-20(15,12-22)19(24)25)9-14-7-17(26-3)18(27-5-2)8-16(14)21/h4,7-8,15H,1,5-6,9-13H2,2-3H3,(H,24,25)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 394.90 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133111724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).