1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one

C22H28N2O5 — CID 166872349

IUPAC1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(=O)C1CN(C(=O)c2ccc(C(=O)N3CCC(C(=O)C(C)C)C3)cc2)CC1O
InChIInChI=1S/C22H28N2O5/c1-13(2)20(27)17-8-9-23(10-17)21(28)15-4-6-16(7-5-15)22(29)24-11-18(14(3)25)19(26)12-24/h4-7,13,17-19,26H,8-12H2,1-3H3
InChIKeyTVAZZOTVOSMYRM-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.40
Rot. Bonds5

About 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one

1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one (PubChem CID 166872349) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one
PubChem CID166872349
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one
SMILESCC(=O)C1CN(C(=O)c2ccc(C(=O)N3CCC(C(=O)C(C)C)C3)cc2)CC1O
InChIInChI=1S/C22H28N2O5/c1-13(2)20(27)17-8-9-23(10-17)21(28)15-4-6-16(7-5-15)22(29)24-11-18(14(3)25)19(26)12-24/h4-7,13,17-19,26H,8-12H2,1-3H3
InChIKeyTVAZZOTVOSMYRM-UHFFFAOYSA-N
XLogP1.40
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
CID 166872082
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119355321
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-piperidin-1-ylphenyl)methanone
CID 110022880
1-(4-methylbenzoyl)piperidine-3,4-dicarboxylic acid
CID 115918184
(3R,4S)-4-hydroxy-1-(4-piperidin-1-ylbenzoyl)piperidine-3-carboxylic acid
CID 164688368
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-bromophenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901069
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
[(3S)-3-fluoropyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 176746595
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one (CID 166872349) is 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one is CC(=O)C1CN(C(=O)c2ccc(C(=O)N3CCC(C(=O)C(C)C)C3)cc2)CC1O.
What is the InChIKey of 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one?
The InChIKey is TVAZZOTVOSMYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-13(2)20(27)17-8-9-23(10-17)21(28)15-4-6-16(7-5-15)22(29)24-11-18(14(3)25)19(26)12-24/h4-7,13,17-19,26H,8-12H2,1-3H3.
What are the key properties of 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one?
1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one has a molecular weight of 400.48 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166872349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).