N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide

C17H22N2O4 — CID 121286774

IUPACN-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide
SMILESO=CNC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c20-10-18-13-2-1-3-19(13)15(22)14(21)16-5-11-4-12(6-16)8-17(23,7-11)9-16/h1,3,10-13,23H,2,4-9H2,(H,18,20)
InChIKeyPTMBZVVHHBCKAP-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.70
Rot. Bonds4

About N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide

N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide (PubChem CID 121286774) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide.

Molecular Properties

Compound NameN-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide
PubChem CID121286774
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC NameN-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide
SMILESO=CNC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C17H22N2O4/c20-10-18-13-2-1-3-19(13)15(22)14(21)16-5-11-4-12(6-16)8-17(23,7-11)9-16/h1,3,10-13,23H,2,4-9H2,(H,18,20)
InChIKeyPTMBZVVHHBCKAP-UHFFFAOYSA-N
XLogP0.70
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide?
The IUPAC name of N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide (CID 121286774) is N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide.
What is the SMILES notation for N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide?
The canonical SMILES for N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide is O=CNC1CC=CN1C(=O)C(=O)C12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide?
The InChIKey is PTMBZVVHHBCKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-10-18-13-2-1-3-19(13)15(22)14(21)16-5-11-4-12(6-16)8-17(23,7-11)9-16/h1,3,10-13,23H,2,4-9H2,(H,18,20).
What are the key properties of N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide?
N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide has a molecular weight of 318.37 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3-hydroxy-1-adamantyl)-2-oxoacetyl]-2,3-dihydropyrrol-2-yl]formamide is sourced from PubChem (CID 121286774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).