(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one

C19H29NO2 — CID 906828

IUPAC(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)Oc1ccc([C@@H](CC(=O)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)18(13-19(21)20-11-5-6-12-20)16-7-9-17(10-8-16)22-15(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3/t18-/m0/s1
InChIKeyCDFFRFDEYZWEEU-SFHVURJKSA-N
MW303.45 g/mol
LogP4.23
Rot. Bonds6

About (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one

(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 906828) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
PubChem CID906828
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)Oc1ccc([C@@H](CC(=O)N2CCCC2)C(C)C)cc1
InChIInChI=1S/C19H29NO2/c1-14(2)18(13-19(21)20-11-5-6-12-20)16-7-9-17(10-8-16)22-15(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3/t18-/m0/s1
InChIKeyCDFFRFDEYZWEEU-SFHVURJKSA-N
XLogP4.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-methyl-1-piperidin-1-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 906626
(3S)-4-methyl-1-morpholin-4-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 951243
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809560
1-[2-(4-propan-2-yloxyphenyl)acetyl]piperidin-4-one
CID 98019320
2-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(4-propan-2-yloxyphenyl)guanidine
CID 111040300
1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
3-(4-chlorophenyl)-4-methyl-N-(2-oxo-2-piperidin-1-ylethyl)pentanamide
CID 110312179
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-3-(4-propan-2-ylphenyl)pentan-1-one
CID 110633160
2-(4-propan-2-yloxyanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 43123154

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one (CID 906828) is (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one is CC(C)Oc1ccc([C@@H](CC(=O)N2CCCC2)C(C)C)cc1.
What is the InChIKey of (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is CDFFRFDEYZWEEU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H29NO2/c1-14(2)18(13-19(21)20-11-5-6-12-20)16-7-9-17(10-8-16)22-15(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3/t18-/m0/s1.
What are the key properties of (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one?
(3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 303.45 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-(4-propan-2-yloxyphenyl)-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).