N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide

C21H31NO2 — CID 15157304

IUPACN-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1c2c(O)c(C(C)(C)C)cc(C)c2C2CCCCC21
InChIInChI=1S/C21H31NO2/c1-12-11-16(21(3,4)5)20(24)18-17(12)14-9-7-8-10-15(14)19(18)22(6)13(2)23/h11,14-15,19,24H,7-10H2,1-6H3
InChIKeyJRSBKIORNDRVSR-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.80
Rot. Bonds1

About N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide

N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (PubChem CID 15157304) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
PubChem CID15157304
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC NameN-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide
SMILESCC(=O)N(C)C1c2c(O)c(C(C)(C)C)cc(C)c2C2CCCCC21
InChIInChI=1S/C21H31NO2/c1-12-11-16(21(3,4)5)20(24)18-17(12)14-9-7-8-10-15(14)19(18)22(6)13(2)23/h11,14-15,19,24H,7-10H2,1-6H3
InChIKeyJRSBKIORNDRVSR-UHFFFAOYSA-N
XLogP4.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The IUPAC name of N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide (CID 15157304) is N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide.
What is the SMILES notation for N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The canonical SMILES for N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is CC(=O)N(C)C1c2c(O)c(C(C)(C)C)cc(C)c2C2CCCCC21.
What is the InChIKey of N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
The InChIKey is JRSBKIORNDRVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-12-11-16(21(3,4)5)20(24)18-17(12)14-9-7-8-10-15(14)19(18)22(6)13(2)23/h11,14-15,19,24H,7-10H2,1-6H3.
What are the key properties of N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide?
N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide has a molecular weight of 329.48 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-tert-butyl-8-hydroxy-5-methyl-2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)-N-methylacetamide is sourced from PubChem (CID 15157304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).