(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C16H19NO3 — CID 175555903

IUPAC(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cccc(C(=O)OC(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C16H19NO3/c1-11-4-2-5-12(8-11)15(18)20-16(19)17-9-13-6-3-7-14(13)10-17/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
InChIKeyZAHYYVQMMMLCJU-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.00
Rot. Bonds1

About (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 175555903) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID175555903
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCc1cccc(C(=O)OC(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C16H19NO3/c1-11-4-2-5-12(8-11)15(18)20-16(19)17-9-13-6-3-7-14(13)10-17/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3
InChIKeyZAHYYVQMMMLCJU-UHFFFAOYSA-N
XLogP3.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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Related Compounds

cyclobutyl 3-methylbenzoate
CID 530470
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(3-methylphenyl)methanone
CID 114962656
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(3-methylphenyl)acetamide
CID 155981782
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
(1-methylpiperidin-4-yl) 3-methylbenzoate chloride
CID 53347537
oxan-2-yl 3-methylbenzoate
CID 139991124
butanoyl 3-methylbenzoate
CID 174819018
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550

Frequently Asked Questions

What is the IUPAC name of (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 175555903) is (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is Cc1cccc(C(=O)OC(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is ZAHYYVQMMMLCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-4-2-5-12(8-11)15(18)20-16(19)17-9-13-6-3-7-14(13)10-17/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3.
What are the key properties of (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
(3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylbenzoyl) 3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 175555903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).