(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C12H17N3O3 — CID 124726394

IUPAC(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCN1CC[C@@H](N2C(=O)[C@H]3CCCN3C2=O)C1=O
InChIInChI=1S/C12H17N3O3/c1-2-13-7-5-9(10(13)16)15-11(17)8-4-3-6-14(8)12(15)18/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyBULGTNBQPUSZTI-RKDXNWHRSA-N
MW251.29 g/mol
LogP0.03
Rot. Bonds2

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

(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 124726394) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID124726394
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESCCN1CC[C@@H](N2C(=O)[C@H]3CCCN3C2=O)C1=O
InChIInChI=1S/C12H17N3O3/c1-2-13-7-5-9(10(13)16)15-11(17)8-4-3-6-14(8)12(15)18/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyBULGTNBQPUSZTI-RKDXNWHRSA-N
XLogP0.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.03
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

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2-(2-methylprop-2-enyl)-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 114619338
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
(3R)-3-bromo-1-ethylpyrrolidin-2-one
CID 86332494
2-(3-bromopropyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 10801355
(3S)-3-(aminomethyl)-1-ethylpiperidin-2-one
CID 97000487
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
(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
3-ethyl-2-(4-iodophenyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79945180
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
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4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
CID 79941307

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 124726394) is (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is CCN1CC[C@@H](N2C(=O)[C@H]3CCCN3C2=O)C1=O.
What is the InChIKey of (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is BULGTNBQPUSZTI-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-13-7-5-9(10(13)16)15-11(17)8-4-3-6-14(8)12(15)18/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
(7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 251.29 g/mol, XLogP of 0.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[(3R)-1-ethyl-2-oxopyrrolidin-3-yl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 124726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).