ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate

C14H21N3O4 — CID 129447712

IUPACethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](N2C(=O)N3CCC[C@]3(C)C2=O)C1
InChIInChI=1S/C14H21N3O4/c1-3-21-13(20)15-8-5-10(9-15)17-11(18)14(2)6-4-7-16(14)12(17)19/h10H,3-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyQUBWJEFHNYZRMR-QMTHXVAHSA-N
MW295.34 g/mol
LogP1.03
Rot. Bonds2

About ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate

ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 129447712) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID129447712
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CC[C@@H](N2C(=O)N3CCC[C@]3(C)C2=O)C1
InChIInChI=1S/C14H21N3O4/c1-3-21-13(20)15-8-5-10(9-15)17-11(18)14(2)6-4-7-16(14)12(17)19/h10H,3-9H2,1-2H3/t10-,14-/m1/s1
InChIKeyQUBWJEFHNYZRMR-QMTHXVAHSA-N
XLogP1.03
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate (CID 129447712) is ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate is CCOC(=O)N1CC[C@@H](N2C(=O)N3CCC[C@]3(C)C2=O)C1.
What is the InChIKey of ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is QUBWJEFHNYZRMR-QMTHXVAHSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-21-13(20)15-8-5-10(9-15)17-11(18)14(2)6-4-7-16(14)12(17)19/h10H,3-9H2,1-2H3/t10-,14-/m1/s1.
What are the key properties of ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate?
ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(7aR)-7a-methyl-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129447712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).