benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C19H22N2O4 — CID 73355907

IUPACbenzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C19H22N2O4/c1-3-7-15-17-16(21(13(2)22)18(15)23)10-11-20(17)19(24)25-12-14-8-5-4-6-9-14/h3-6,8-9,15-17H,1,7,10-12H2,2H3/t15-,16+,17-/m1/s1
InChIKeyPHAYEXZAKQRIHL-IXDOHACOSA-N
MW342.40 g/mol
LogP2.35
Rot. Bonds4

About benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 73355907) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID73355907
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namebenzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESC=CC[C@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIInChI=1S/C19H22N2O4/c1-3-7-15-17-16(21(13(2)22)18(15)23)10-11-20(17)19(24)25-12-14-8-5-4-6-9-14/h3-6,8-9,15-17H,1,7,10-12H2,2H3/t15-,16+,17-/m1/s1
InChIKeyPHAYEXZAKQRIHL-IXDOHACOSA-N
XLogP2.35
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 73355907) is benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is C=CC[C@H]1C(=O)N(C(C)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12.
What is the InChIKey of benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is PHAYEXZAKQRIHL-IXDOHACOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-3-7-15-17-16(21(13(2)22)18(15)23)10-11-20(17)19(24)25-12-14-8-5-4-6-9-14/h3-6,8-9,15-17H,1,7,10-12H2,2H3/t15-,16+,17-/m1/s1.
What are the key properties of benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6R,6aR)-4-acetyl-5-oxo-6-prop-2-enyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 73355907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).