N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

C17H25FN2O2 — CID 170581837

IUPACN-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NCC1=CCCC=C1F
InChIInChI=1S/C17H25FN2O2/c1-12(2)10-16(21)20-9-5-8-15(20)17(22)19-11-13-6-3-4-7-14(13)18/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,22)
InChIKeyYAPUSXONRITAKT-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.71
Rot. Bonds5

About N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide

N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (PubChem CID 170581837) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
PubChem CID170581837
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC NameN-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)CC(=O)N1CCCC1C(=O)NCC1=CCCC=C1F
InChIInChI=1S/C17H25FN2O2/c1-12(2)10-16(21)20-9-5-8-15(20)17(22)19-11-13-6-3-4-7-14(13)18/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,22)
InChIKeyYAPUSXONRITAKT-UHFFFAOYSA-N
XLogP2.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide (CID 170581837) is N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is CC(C)CC(=O)N1CCCC1C(=O)NCC1=CCCC=C1F.
What is the InChIKey of N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YAPUSXONRITAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-12(2)10-16(21)20-9-5-8-15(20)17(22)19-11-13-6-3-4-7-14(13)18/h6-7,12,15H,3-5,8-11H2,1-2H3,(H,19,22).
What are the key properties of N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide?
N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 308.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluorocyclohexa-1,5-dien-1-yl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 170581837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).