(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

C17H20ClFN2O4 — CID 133132108

IUPAC(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
SMILESCOCC(=O)N1C[C@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O4/c1-25-8-15(22)21-7-12-6-20(9-17(12,10-21)16(23)24)5-11-2-13(18)4-14(19)3-11/h2-4,12H,5-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
InChIKeySZYBLOMTZXZYCX-SJKOYZFVSA-N
MW370.81 g/mol
LogP1.47
Rot. Bonds5

About (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

(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 (PubChem CID 133132108) has the molecular formula C17H20ClFN2O4 and a molecular weight of 370.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133132108
Molecular FormulaC17H20ClFN2O4
Molecular Weight370.81 g/mol
Exact Mass370.11
IUPAC Name(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
SMILESCOCC(=O)N1C[C@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H20ClFN2O4/c1-25-8-15(22)21-7-12-6-20(9-17(12,10-21)16(23)24)5-11-2-13(18)4-14(19)3-11/h2-4,12H,5-10H2,1H3,(H,23,24)/t12-,17-/m1/s1
InChIKeySZYBLOMTZXZYCX-SJKOYZFVSA-N
XLogP1.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aS)-2-[(4-fluoro-2-methylphenyl)methyl]-5-(2-methoxyacetyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72929990
(3aR,6aR)-2-[(3,5-difluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72940483
(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
(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
(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
1-[4-[(3-chloro-5-fluorophenyl)methylamino]piperidin-1-yl]-2-methoxyethanone
CID 114452598
(3aR,6aR)-5-(dimethylcarbamoyl)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133138034
(3R)-1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97121145
1-[(3-chloro-5-fluorophenyl)methyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72865415
(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-[(4-fluoro-3-methoxyphenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133114381
(3aR,6aR)-2-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 74237791

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCC(=O)N1C[C@H]2CN(Cc3cc(F)cc(Cl)c3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (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?
The InChIKey is SZYBLOMTZXZYCX-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H20ClFN2O4/c1-25-8-15(22)21-7-12-6-20(9-17(12,10-21)16(23)24)5-11-2-13(18)4-14(19)3-11/h2-4,12H,5-10H2,1H3,(H,23,24)/t12-,17-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.81 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 133132108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).