(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H23ClN2O3 — CID 133116768

IUPAC(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-23-7-6-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-2-4-15(18)5-3-13/h2-5,14H,6-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyKYLXZECFFOVJLC-YOEHRIQHSA-N
MW338.83 g/mol
LogP1.80
Rot. Bonds6

About (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133116768) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133116768
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Name(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCOCCN1C[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-23-7-6-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-2-4-15(18)5-3-13/h2-5,14H,6-12H2,1H3,(H,21,22)/t14-,17-/m0/s1
InChIKeyKYLXZECFFOVJLC-YOEHRIQHSA-N
XLogP1.80
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72931217
5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156605855
(3aR,6aR)-5-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133116034
(3aS,6aS)-2-(2-methoxyethyl)-5-(1,3-thiazol-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72894643
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
(3aR,6aR)-2-(2-methoxyethyl)-5-(3-pyridin-4-ylpropanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72893818
(3aS,6aS)-2-(2-hydroxyethyl)-5-[[4-(methylsulfamoyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872835
(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
3-[(4-chlorophenyl)methyl]-3-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 82363406
(3aS,8aR)-5-[(3-cyanophenyl)methyl]-2-(2-methoxyethyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386664
(3aS,6aS)-5-(cyclobutanecarbonyl)-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72876852
(3aR,6aR)-2-[(3-chloro-5-fluorophenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133132108

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133116768) is (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is COCCN1C[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KYLXZECFFOVJLC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-23-7-6-19-9-14-10-20(12-17(14,11-19)16(21)22)8-13-2-4-15(18)5-3-13/h2-5,14H,6-12H2,1H3,(H,21,22)/t14-,17-/m0/s1.
What are the key properties of (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 338.83 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133116768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).