(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C16H19N3O2 — CID 124889829

IUPAC(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@H]2CCCN2C(=O)N1[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C16H19N3O2/c20-15-14-7-4-9-18(14)16(21)19(15)13-8-10-17(11-13)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyYNTKXVQXKUOQLN-UONOGXRCSA-N
MW285.35 g/mol
LogP1.69
Rot. Bonds2

About (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124889829) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124889829
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1[C@H]2CCCN2C(=O)N1[C@H]1CCN(c2ccccc2)C1
InChIInChI=1S/C16H19N3O2/c20-15-14-7-4-9-18(14)16(21)19(15)13-8-10-17(11-13)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKeyYNTKXVQXKUOQLN-UONOGXRCSA-N
XLogP1.69
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124883542
(7aS)-2-cyclopropyl-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 130622288
(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 119033791
(7aS)-2-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124918139
(7aR)-2-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124890560
2-[3-(4-phenylpiperazin-1-yl)propyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10807257
2-phenyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944954
(7aS)-2-[(3S)-1-(2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124729264
(7aS)-2-[1-(4-methylbenzoyl)piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 122138661
2-(1-phenylpyrrolidin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 162625354
(7aS)-2-[1-[(1S)-1-pyridin-4-ylethyl]piperidin-4-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 129471490
4-(azetidin-1-yl)-1-phenylpiperidine
CID 174605037

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124889829) is (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1[C@H]2CCCN2C(=O)N1[C@H]1CCN(c2ccccc2)C1.
What is the InChIKey of (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is YNTKXVQXKUOQLN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15-14-7-4-9-18(14)16(21)19(15)13-8-10-17(11-13)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1.
What are the key properties of (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 285.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124889829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).