1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione

C17H19N3O5 — CID 164688436

IUPAC1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione
SMILESO=C1CN(c2ccc(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2)C(=O)N1
InChIInChI=1S/C17H19N3O5/c21-9-17-8-19(5-12(17)7-25-10-17)15(23)11-1-3-13(4-2-11)20-6-14(22)18-16(20)24/h1-4,12,21H,5-10H2,(H,18,22,24)/t12-,17-/m0/s1
InChIKeyNPTBFMHUAJSSSS-SJCJKPOMSA-N
MW345.36 g/mol
LogP-0.18
Rot. Bonds3

About 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione

1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione (PubChem CID 164688436) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione
PubChem CID164688436
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione
SMILESO=C1CN(c2ccc(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2)C(=O)N1
InChIInChI=1S/C17H19N3O5/c21-9-17-8-19(5-12(17)7-25-10-17)15(23)11-1-3-13(4-2-11)20-6-14(22)18-16(20)24/h1-4,12,21H,5-10H2,(H,18,22,24)/t12-,17-/m0/s1
InChIKeyNPTBFMHUAJSSSS-SJCJKPOMSA-N
XLogP-0.18
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione (CID 164688436) is 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione is O=C1CN(c2ccc(C(=O)N3C[C@H]4COC[C@@]4(CO)C3)cc2)C(=O)N1.
What is the InChIKey of 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione?
The InChIKey is NPTBFMHUAJSSSS-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H19N3O5/c21-9-17-8-19(5-12(17)7-25-10-17)15(23)11-1-3-13(4-2-11)20-6-14(22)18-16(20)24/h1-4,12,21H,5-10H2,(H,18,22,24)/t12-,17-/m0/s1.
What are the key properties of 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione?
1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione has a molecular weight of 345.36 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carbonyl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 164688436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).