(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

C19H26ClNO5 — CID 137343933

IUPAC(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
SMILESCOc1cc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c(Cl)cc1OC(C)C
InChIInChI=1S/C19H26ClNO5/c1-12(2)26-17-7-15(20)13(6-16(17)24-3)8-21-9-14-10-25-5-4-19(14,11-21)18(22)23/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyFJAYIXWCQBAHBP-KUHUBIRLSA-N
MW383.87 g/mol
LogP3.06
Rot. Bonds6

About (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

(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 (PubChem CID 137343933) has the molecular formula C19H26ClNO5 and a molecular weight of 383.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137343933
Molecular FormulaC19H26ClNO5
Molecular Weight383.87 g/mol
Exact Mass383.15
IUPAC Name(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
SMILESCOc1cc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c(Cl)cc1OC(C)C
InChIInChI=1S/C19H26ClNO5/c1-12(2)26-17-7-15(20)13(6-16(17)24-3)8-21-9-14-10-25-5-4-19(14,11-21)18(22)23/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,22,23)/t14-,19+/m1/s1
InChIKeyFJAYIXWCQBAHBP-KUHUBIRLSA-N
XLogP3.06
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.87
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(3aR,7aR)-2-[(4-methoxy-3-methylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137336144
(3aR,7aR)-2-[[2-(difluoromethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137341835
(3aS,7aS)-2-[2-(2-propan-2-yloxyphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627565
(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
(3aR,7aR)-2-[(1-methyl-2-oxoquinolin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137337034
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453
(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
(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
(3aR,7aR)-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343164
(3aR,7aR)-2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137339931
(3aR,7aR)-2-[3-[(2-chlorophenyl)methylamino]-3-oxopropyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137344646
1-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)propan-2-one
CID 117395306

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(CN2C[C@@H]3COCC[C@]3(C(=O)O)C2)c(Cl)cc1OC(C)C.
What is the InChIKey of (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?
The InChIKey is FJAYIXWCQBAHBP-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H26ClNO5/c1-12(2)26-17-7-15(20)13(6-16(17)24-3)8-21-9-14-10-25-5-4-19(14,11-21)18(22)23/h6-7,12,14H,4-5,8-11H2,1-3H3,(H,22,23)/t14-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 383.87 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137343933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).