(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

C18H22ClN3O3 — CID 146119878

IUPAC(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@H]21
InChIInChI=1S/C18H22ClN3O3/c1-21-15-9-22(18(24)20-14-5-3-2-4-13(14)19)8-12(15)16(17(21)23)25-10-11-6-7-11/h2-5,11-12,15-16H,6-10H2,1H3,(H,20,24)/t12-,15+,16-/m0/s1
InChIKeyCEEUFEYOMREJHP-MAZHCROVSA-N
MW363.85 g/mol
LogP2.44
Rot. Bonds4

About (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide

(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (PubChem CID 146119878) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
PubChem CID146119878
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide
SMILESCN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@H]21
InChIInChI=1S/C18H22ClN3O3/c1-21-15-9-22(18(24)20-14-5-3-2-4-13(14)19)8-12(15)16(17(21)23)25-10-11-6-7-11/h2-5,11-12,15-16H,6-10H2,1H3,(H,20,24)/t12-,15+,16-/m0/s1
InChIKeyCEEUFEYOMREJHP-MAZHCROVSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The IUPAC name of (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide (CID 146119878) is (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide.
What is the SMILES notation for (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The canonical SMILES for (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is CN1C(=O)[C@@H](OCC2CC2)[C@H]2CN(C(=O)Nc3ccccc3Cl)C[C@H]21.
What is the InChIKey of (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
The InChIKey is CEEUFEYOMREJHP-MAZHCROVSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-21-15-9-22(18(24)20-14-5-3-2-4-13(14)19)8-12(15)16(17(21)23)25-10-11-6-7-11/h2-5,11-12,15-16H,6-10H2,1H3,(H,20,24)/t12-,15+,16-/m0/s1.
What are the key properties of (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide?
(3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide has a molecular weight of 363.85 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-N-(2-chlorophenyl)-3-(cyclopropylmethoxy)-1-methyl-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrole-5-carboxamide is sourced from PubChem (CID 146119878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).