methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate

C19H23N3O4 — CID 57404200

IUPACmethyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate
SMILESCOC(=O)C12CCCN1C1C(=O)N(Cc3ccc(C(N)=O)cc3)CC1C2
InChIInChI=1S/C19H23N3O4/c1-26-18(25)19-7-2-8-22(19)15-14(9-19)11-21(17(15)24)10-12-3-5-13(6-4-12)16(20)23/h3-6,14-15H,2,7-11H2,1H3,(H2,20,23)
InChIKeyNHJSCEAEASUJPS-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.52
Rot. Bonds4

About methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate

methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate (PubChem CID 57404200) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate
PubChem CID57404200
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Namemethyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate
SMILESCOC(=O)C12CCCN1C1C(=O)N(Cc3ccc(C(N)=O)cc3)CC1C2
InChIInChI=1S/C19H23N3O4/c1-26-18(25)19-7-2-8-22(19)15-14(9-19)11-21(17(15)24)10-12-3-5-13(6-4-12)16(20)23/h3-6,14-15H,2,7-11H2,1H3,(H2,20,23)
InChIKeyNHJSCEAEASUJPS-UHFFFAOYSA-N
XLogP0.52
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate?
The IUPAC name of methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate (CID 57404200) is methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate.
What is the SMILES notation for methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate?
The canonical SMILES for methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate is COC(=O)C12CCCN1C1C(=O)N(Cc3ccc(C(N)=O)cc3)CC1C2.
What is the InChIKey of methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate?
The InChIKey is NHJSCEAEASUJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-26-18(25)19-7-2-8-22(19)15-14(9-19)11-21(17(15)24)10-12-3-5-13(6-4-12)16(20)23/h3-6,14-15H,2,7-11H2,1H3,(H2,20,23).
What are the key properties of methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate?
methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate has a molecular weight of 357.41 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamoylphenyl)methyl]-3-oxo-3a,5,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-b]pyrrolizine-7a-carboxylate is sourced from PubChem (CID 57404200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).