3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

C14H21NO2 — CID 65154688

IUPAC3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCC2CCCO2)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)14(15-11(9)3)13(16)7-6-12-5-4-8-17-12/h12,15H,4-8H2,1-3H3
InChIKeyHSUXKHDYIMXKJK-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.08
Rot. Bonds4

About 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one

3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (PubChem CID 65154688) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
PubChem CID65154688
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one
SMILESCc1[nH]c(C(=O)CCC2CCCO2)c(C)c1C
InChIInChI=1S/C14H21NO2/c1-9-10(2)14(15-11(9)3)13(16)7-6-12-5-4-8-17-12/h12,15H,4-8H2,1-3H3
InChIKeyHSUXKHDYIMXKJK-UHFFFAOYSA-N
XLogP3.08
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
1-(2-methyl-1H-indol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 65154773
1-(3,4,5-trimethyl-1H-pyrrol-2-yl)butan-1-one
CID 63926854
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976829
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168
N-[(5-methylthiophen-2-yl)methyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 94184404
1-(2-chloro-4-fluoro-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 81045032
2-methyl-5-(oxolan-2-yl)pent-1-en-3-one
CID 115780995

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one (CID 65154688) is 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is Cc1[nH]c(C(=O)CCC2CCCO2)c(C)c1C.
What is the InChIKey of 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is HSUXKHDYIMXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-10(2)14(15-11(9)3)13(16)7-6-12-5-4-8-17-12/h12,15H,4-8H2,1-3H3.
What are the key properties of 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one?
3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)-1-(3,4,5-trimethyl-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 65154688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).