4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one

C18H25NO4 — CID 90628717

IUPAC4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CC3CCCCC3)C2)cc(=O)o1
InChIInChI=1S/C18H25NO4/c1-13-9-16(11-18(21)22-13)23-15-7-8-19(12-15)17(20)10-14-5-3-2-4-6-14/h9,11,14-15H,2-8,10,12H2,1H3
InChIKeyHRFASNTWSLBFGH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.90
Rot. Bonds4

About 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one

4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one (PubChem CID 90628717) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one.

Molecular Properties

Compound Name4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
PubChem CID90628717
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
SMILESCc1cc(OC2CCN(C(=O)CC3CCCCC3)C2)cc(=O)o1
InChIInChI=1S/C18H25NO4/c1-13-9-16(11-18(21)22-13)23-15-7-8-19(12-15)17(20)10-14-5-3-2-4-6-14/h9,11,14-15H,2-8,10,12H2,1H3
InChIKeyHRFASNTWSLBFGH-UHFFFAOYSA-N
XLogP2.90
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carboxamide
CID 90628813
6-methyl-4-[(3R)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 129410643
4-[1-[3-(4-bromophenyl)propanoyl]pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628629
N-[4-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 90628659
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
4-[1-(adamantane-1-carbonyl)piperidin-4-yl]oxy-6-methylpyran-2-one
CID 90628983
6-methyl-4-[1-(2-pyrrol-1-ylacetyl)piperidin-4-yl]oxypyran-2-one
CID 90629092
6-methyl-4-[(3R)-1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 99877879
4-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628699
2,5-dimethyl-N-[2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90628600
4-[1-(2,4-dichlorobenzoyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one
CID 90628714
6-methyl-4-[1-(quinoline-2-carbonyl)pyrrolidin-3-yl]oxypyran-2-one
CID 90628747

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The IUPAC name of 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one (CID 90628717) is 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one.
What is the SMILES notation for 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The canonical SMILES for 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one is Cc1cc(OC2CCN(C(=O)CC3CCCCC3)C2)cc(=O)o1.
What is the InChIKey of 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
The InChIKey is HRFASNTWSLBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13-9-16(11-18(21)22-13)23-15-7-8-19(12-15)17(20)10-14-5-3-2-4-6-14/h9,11,14-15H,2-8,10,12H2,1H3.
What are the key properties of 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one?
4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one has a molecular weight of 319.40 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-cyclohexylacetyl)pyrrolidin-3-yl]oxy-6-methylpyran-2-one is sourced from PubChem (CID 90628717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).