(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H22ClNO6 — CID 120628082

IUPAC(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C18H22ClNO6/c1-3-26-15-13(19)6-11(7-14(15)24-2)16(21)20-8-12-9-25-5-4-18(12,10-20)17(22)23/h6-7,12H,3-5,8-10H2,1-2H3,(H,22,23)/t12-,18+/m0/s1
InChIKeyVYSVVFQTFSSOBT-KPZWWZAWSA-N
MW383.83 g/mol
LogP2.31
Rot. Bonds5

About (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628082) has the molecular formula C18H22ClNO6 and a molecular weight of 383.83 g/mol. Its IUPAC name is (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628082
Molecular FormulaC18H22ClNO6
Molecular Weight383.83 g/mol
Exact Mass383.11
IUPAC Name(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCCOc1c(Cl)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C18H22ClNO6/c1-3-26-15-13(19)6-11(7-14(15)24-2)16(21)20-8-12-9-25-5-4-18(12,10-20)17(22)23/h6-7,12H,3-5,8-10H2,1-2H3,(H,22,23)/t12-,18+/m0/s1
InChIKeyVYSVVFQTFSSOBT-KPZWWZAWSA-N
XLogP2.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(3-cyclopentyloxy-4-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628863
(3aS,7aS)-2-[4-(2-methoxyethoxy)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627514
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
(3aS,7aS)-2-[2-(2-methoxyphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628078
(3aS,7aS)-2-[2-(3-chloro-2-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627842
(3aR,7aR)-2-[4-(4-methylphenyl)benzoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137338983
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427120
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
(3aS,7aS)-2-[2-(4-methoxy-3-methylphenoxy)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627438
1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 167837907
(3-chloro-4-ethoxy-5-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 78768166
(3aS,7aS)-2-(2-hydroxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627247

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628082) is (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CCOc1c(Cl)cc(C(=O)N2C[C@H]3COCC[C@@]3(C(=O)O)C2)cc1OC.
What is the InChIKey of (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is VYSVVFQTFSSOBT-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H22ClNO6/c1-3-26-15-13(19)6-11(7-14(15)24-2)16(21)20-8-12-9-25-5-4-18(12,10-20)17(22)23/h6-7,12H,3-5,8-10H2,1-2H3,(H,22,23)/t12-,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 383.83 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-(3-chloro-4-ethoxy-5-methoxybenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).