propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

C19H21NO5 — CID 139259927

IUPACpropan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C(C(=O)OC(C)C)=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21NO5/c1-11(2)25-19(23)15-9-8-14-16(15)18(22)20(17(14)21)10-12-4-6-13(24-3)7-5-12/h4-7,9,11,14,16H,8,10H2,1-3H3/t14-,16-/m0/s1
InChIKeyASDHSGSTZKSTKC-HOCLYGCPSA-N
MW343.38 g/mol
LogP2.08
Rot. Bonds5

About propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate

propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (PubChem CID 139259927) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
PubChem CID139259927
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namepropan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
SMILESCOc1ccc(CN2C(=O)[C@@H]3C(C(=O)OC(C)C)=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C19H21NO5/c1-11(2)25-19(23)15-9-8-14-16(15)18(22)20(17(14)21)10-12-4-6-13(24-3)7-5-12/h4-7,9,11,14,16H,8,10H2,1-3H3/t14-,16-/m0/s1
InChIKeyASDHSGSTZKSTKC-HOCLYGCPSA-N
XLogP2.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-Pyrrolidinecarboxylic acid, 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-, ethyl ester
CID 2842756
methyl 1-(4-methoxybenzyl)-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 754863
5-Ethoxy-1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 3077933
2-Pyrrolidinone, 1-(4-methoxybenzoyl)-5-(pentyloxy)-, (+-)-
CID 3077945
2-Pyrrolidinone, 5-ethoxy-1-((4-methoxyphenyl)methyl)-, (+-)-
CID 3077958
2-Pyrrolidinone, 5-butoxy-1-(4-methoxybenzoyl)-, (+-)-
CID 3077940
Ethyl 1-(4-methoxybenzoyl)-4-piperidinecarboxylate
CID 669067
2-(4-methoxybenzyl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 17126473
propan-2-yl (3aS,6aS)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate
CID 139259930
Ethyl 1-(4-ethoxybenzoyl)-4-piperidinecarboxylate
CID 669396
Methyl 1-(4-ethoxybenzoyl)-4-piperidinecarboxylate
CID 884325
Ethyl 1-(4-methoxybenzoyl)azepane-4-carboxylate
CID 49778723

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The IUPAC name of propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate (CID 139259927) is propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate.
What is the SMILES notation for propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The canonical SMILES for propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is COc1ccc(CN2C(=O)[C@@H]3C(C(=O)OC(C)C)=CC[C@@H]3C2=O)cc1.
What is the InChIKey of propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
The InChIKey is ASDHSGSTZKSTKC-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(2)25-19(23)15-9-8-14-16(15)18(22)20(17(14)21)10-12-4-6-13(24-3)7-5-12/h4-7,9,11,14,16H,8,10H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate?
propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3aS,6aS)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-6,6a-dihydro-3aH-cyclopenta[c]pyrrole-4-carboxylate is sourced from PubChem (CID 139259927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).