(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C17H18ClN3O3 — CID 125137056

IUPAC(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N([C@H]1CCN(c3cccc(Cl)c3)C1=O)C2=O
InChIInChI=1S/C17H18ClN3O3/c1-17-7-3-8-20(17)16(24)21(15(17)23)13-6-9-19(14(13)22)12-5-2-4-11(18)10-12/h2,4-5,10,13H,3,6-9H2,1H3/t13-,17-/m0/s1
InChIKeyBDIBQOIRQODQNB-GUYCJALGSA-N
MW347.80 g/mol
LogP2.26
Rot. Bonds2

About (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 125137056) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID125137056
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESC[C@@]12CCCN1C(=O)N([C@H]1CCN(c3cccc(Cl)c3)C1=O)C2=O
InChIInChI=1S/C17H18ClN3O3/c1-17-7-3-8-20(17)16(24)21(15(17)23)13-6-9-19(14(13)22)12-5-2-4-11(18)10-12/h2,4-5,10,13H,3,6-9H2,1H3/t13-,17-/m0/s1
InChIKeyBDIBQOIRQODQNB-GUYCJALGSA-N
XLogP2.26
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.26
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)-7a-methyl-2-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 125137205
(7aR)-7a-methyl-2-[(3S)-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 124883512
(7aR)-2-[(3R)-1-(2-fluorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 125137274
2-(3-chlorophenyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932641
1-(3-chlorophenyl)-3-(8-oxa-2-azaspiro[4.5]decan-2-yl)pyrrolidin-2-one
CID 71976776
(3R)-1-(3-chlorophenyl)-3-(methylamino)pyrrolidin-2-one
CID 94236892
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
(3S)-1-(3-chlorophenyl)-3-propanoylpiperidin-2-one
CID 125450742
2-(3-chlorophenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944685
(5R,7R)-7-amino-2-(3-chlorophenyl)-2-azaspiro[4.5]decan-1-one;(5S,7S)-7-amino-2-(3-chlorophenyl)-2-azaspiro[4.5]decan-1-one
CID 159763896
1-(3-chlorophenyl)-2,2-dimethylpyrrolidin-3-ol
CID 117016836
[amino-[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]sulfanylmethylidene]azanium bromide
CID 139075961

Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 125137056) is (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is C[C@@]12CCCN1C(=O)N([C@H]1CCN(c3cccc(Cl)c3)C1=O)C2=O.
What is the InChIKey of (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is BDIBQOIRQODQNB-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-17-7-3-8-20(17)16(24)21(15(17)23)13-6-9-19(14(13)22)12-5-2-4-11(18)10-12/h2,4-5,10,13H,3,6-9H2,1H3/t13-,17-/m0/s1.
What are the key properties of (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 347.80 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[(3S)-1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]-7a-methyl-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 125137056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).