1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one

C18H23N3O2 — CID 120658389

IUPAC1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O2/c22-17-2-1-7-20(17)10-13-3-5-14(6-4-13)18(23)21-11-15-8-19-9-16(15)12-21/h3-6,15-16,19H,1-2,7-12H2/t15-,16+
InChIKeyIWGVHAHCCOMIQQ-IYBDPMFKSA-N
MW313.40 g/mol
LogP1.10
Rot. Bonds3

About 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 120658389) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID120658389
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1
InChIInChI=1S/C18H23N3O2/c22-17-2-1-7-20(17)10-13-3-5-14(6-4-13)18(23)21-11-15-8-19-9-16(15)12-21/h3-6,15-16,19H,1-2,7-12H2/t15-,16+
InChIKeyIWGVHAHCCOMIQQ-IYBDPMFKSA-N
XLogP1.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[[4-(3,5-dimethylpiperazine-1-carbonyl)phenyl]methyl]pyrrolidin-2-one
CID 119564568
1-[[4-[4-(3,5-dichlorobenzoyl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 55555950
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
CID 120659961
1-[[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 119624264
1-[[4-[3-hydroxy-3-(trifluoromethyl)azetidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 146101860
1-[[4-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one;hydrochloride
CID 119595515
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
1-[[4-[(2S)-2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 124595392
6-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137353
ethyl 1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 55377333
(3S)-3-methyl-1-[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]pyrrolidine-3-carboxylic acid
CID 124695626
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(methoxymethyl)phenyl]methanone;hydrochloride
CID 120656789

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one (CID 120658389) is 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(C(=O)N2C[C@H]3CNC[C@H]3C2)cc1.
What is the InChIKey of 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is IWGVHAHCCOMIQQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-17-2-1-7-20(17)10-13-3-5-14(6-4-13)18(23)21-11-15-8-19-9-16(15)12-21/h3-6,15-16,19H,1-2,7-12H2/t15-,16+.
What are the key properties of 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 313.40 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 120658389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).