(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

C18H24ClN3O3 — CID 141435312

IUPAC(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1N1CCOCC1)N1CC2CNCC2C1
InChIInChI=1S/C18H24ClN3O3/c19-16-2-1-13(17(7-16)21-3-5-24-6-4-21)12-25-18(23)22-10-14-8-20-9-15(14)11-22/h1-2,7,14-15,20H,3-6,8-12H2
InChIKeyJGWRVRAIOGWHFS-UHFFFAOYSA-N
MW365.86 g/mol
LogP1.96
Rot. Bonds3

About (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate

(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 141435312) has the molecular formula C18H24ClN3O3 and a molecular weight of 365.86 g/mol. Its IUPAC name is (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID141435312
Molecular FormulaC18H24ClN3O3
Molecular Weight365.86 g/mol
Exact Mass365.15
IUPAC Name(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1N1CCOCC1)N1CC2CNCC2C1
InChIInChI=1S/C18H24ClN3O3/c19-16-2-1-13(17(7-16)21-3-5-24-6-4-21)12-25-18(23)22-10-14-8-20-9-15(14)11-22/h1-2,7,14-15,20H,3-6,8-12H2
InChIKeyJGWRVRAIOGWHFS-UHFFFAOYSA-N
XLogP1.96
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate (CID 141435312) is (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1ccc(Cl)cc1N1CCOCC1)N1CC2CNCC2C1.
What is the InChIKey of (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JGWRVRAIOGWHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3/c19-16-2-1-13(17(7-16)21-3-5-24-6-4-21)12-25-18(23)22-10-14-8-20-9-15(14)11-22/h1-2,7,14-15,20H,3-6,8-12H2.
What are the key properties of (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate?
(4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-morpholin-4-ylphenyl)methyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 141435312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).