(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H20ClN3O3 — CID 119033791

IUPAC(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)C1
InChIInChI=1S/C17H20ClN3O3/c1-24-15-5-4-11(18)9-14(15)19-8-6-12(10-19)21-16(22)13-3-2-7-20(13)17(21)23/h4-5,9,12-13H,2-3,6-8,10H2,1H3/t12?,13-/m0/s1
InChIKeyZAAPBERQMJYCFQ-ABLWVSNPSA-N
MW349.82 g/mol
LogP2.35
Rot. Bonds3

About (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 119033791) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID119033791
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCOc1ccc(Cl)cc1N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)C1
InChIInChI=1S/C17H20ClN3O3/c1-24-15-5-4-11(18)9-14(15)19-8-6-12(10-19)21-16(22)13-3-2-7-20(13)17(21)23/h4-5,9,12-13H,2-3,6-8,10H2,1H3/t12?,13-/m0/s1
InChIKeyZAAPBERQMJYCFQ-ABLWVSNPSA-N
XLogP2.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79922645
2-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856705
(7aR)-2-[(3S)-1-phenylpyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124889829
1-(5-chloro-2-methoxyphenyl)pyrrolidine
CID 82538228
(3R)-1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-amine
CID 51663668
(7aR)-2-[(3S)-1-(2,6-difluorophenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 124883542
2-(5-chloro-2-methoxyphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929968
2-(5-chloro-2-methoxyphenyl)-3-phenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856702
(3R,7aS)-2-(5-chloro-2-methoxyphenyl)-3-(4-methylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686216
(3R,8aR)-2-(5-chloro-2-methoxybenzoyl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137335742
2-(2,4-dichlorophenyl)-3-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944613
N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-1-hydroxycyclopentane-1-carboxamide
CID 110922757

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 119033791) is (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is COc1ccc(Cl)cc1N1CCC(N2C(=O)[C@@H]3CCCN3C2=O)C1.
What is the InChIKey of (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is ZAAPBERQMJYCFQ-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-24-15-5-4-11(18)9-14(15)19-8-6-12(10-19)21-16(22)13-3-2-7-20(13)17(21)23/h4-5,9,12-13H,2-3,6-8,10H2,1H3/t12?,13-/m0/s1.
What are the key properties of (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 349.82 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 119033791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).