(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H21N3O2 — CID 97376685

IUPAC(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O2/c1-17-6-2-3-14(17)16(21)19-9-12-8-18(7-11-4-5-11)15(20)13(12)10-19/h2-3,6,11-13H,4-5,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyQEKHZQABQVIAEN-OLZOCXBDSA-N
MW287.36 g/mol
LogP0.97
Rot. Bonds3

About (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376685) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376685
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCn1cccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1
InChIInChI=1S/C16H21N3O2/c1-17-6-2-3-14(17)16(21)19-9-12-8-18(7-11-4-5-11)15(20)13(12)10-19/h2-3,6,11-13H,4-5,7-10H2,1H3/t12-,13+/m1/s1
InChIKeyQEKHZQABQVIAEN-OLZOCXBDSA-N
XLogP0.97
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376685) is (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is Cn1cccc1C(=O)N1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is QEKHZQABQVIAEN-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-17-6-2-3-14(17)16(21)19-9-12-8-18(7-11-4-5-11)15(20)13(12)10-19/h2-3,6,11-13H,4-5,7-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 287.36 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(cyclopropylmethyl)-2-(1-methylpyrrole-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).