1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide

C18H28N2O4 — CID 121286957

IUPAC1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESCC1CCCC(C)(C(=O)C(=O)N2C=CCC2C(N)=O)C[C@@](C)(O)C1
InChIInChI=1S/C18H28N2O4/c1-12-6-4-8-17(2,11-18(3,24)10-12)14(21)16(23)20-9-5-7-13(20)15(19)22/h5,9,12-13,24H,4,6-8,10-11H2,1-3H3,(H2,19,22)/t12?,13?,17?,18-/m0/s1
InChIKeyZZNSUQNNWHSIHC-POHPQNGGSA-N
MW336.43 g/mol
LogP1.51
Rot. Bonds3

About 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide

1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 121286957) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
PubChem CID121286957
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide
SMILESCC1CCCC(C)(C(=O)C(=O)N2C=CCC2C(N)=O)C[C@@](C)(O)C1
InChIInChI=1S/C18H28N2O4/c1-12-6-4-8-17(2,11-18(3,24)10-12)14(21)16(23)20-9-5-7-13(20)15(19)22/h5,9,12-13,24H,4,6-8,10-11H2,1-3H3,(H2,19,22)/t12?,13?,17?,18-/m0/s1
InChIKeyZZNSUQNNWHSIHC-POHPQNGGSA-N
XLogP1.51
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The IUPAC name of 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide (CID 121286957) is 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide.
What is the SMILES notation for 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The canonical SMILES for 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide is CC1CCCC(C)(C(=O)C(=O)N2C=CCC2C(N)=O)C[C@@](C)(O)C1.
What is the InChIKey of 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
The InChIKey is ZZNSUQNNWHSIHC-POHPQNGGSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-12-6-4-8-17(2,11-18(3,24)10-12)14(21)16(23)20-9-5-7-13(20)15(19)22/h5,9,12-13,24H,4,6-8,10-11H2,1-3H3,(H2,19,22)/t12?,13?,17?,18-/m0/s1.
What are the key properties of 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide?
1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 336.43 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S)-3-hydroxy-1,3,5-trimethylcyclooctyl]-2-oxoacetyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 121286957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).