(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

C23H27NO4 — CID 70715356

IUPAC(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(O)CCc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H27NO4/c1-23(2,28)12-11-16-7-6-10-18(13-16)21(25)24-14-19(20(15-24)22(26)27)17-8-4-3-5-9-17/h3-10,13,19-20,28H,11-12,14-15H2,1-2H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyKRYFWYGAXOJKPV-VQTJNVASSA-N
MW381.47 g/mol
LogP3.33
Rot. Bonds6

About (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid (PubChem CID 70715356) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
PubChem CID70715356
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
SMILESCC(C)(O)CCc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1
InChIInChI=1S/C23H27NO4/c1-23(2,28)12-11-16-7-6-10-18(13-16)21(25)24-14-19(20(15-24)22(26)27)17-8-4-3-5-9-17/h3-10,13,19-20,28H,11-12,14-15H2,1-2H3,(H,26,27)/t19-,20+/m0/s1
InChIKeyKRYFWYGAXOJKPV-VQTJNVASSA-N
XLogP3.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-phenylpiperazin-1-yl)methanone
CID 70742075
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 133127432
(3R,4S)-1-(3-hydroxy-4-methylbenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133114865
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(3-methylphenoxy)azetidin-1-yl]methanone
CID 70772785
(3S,4R)-1-(3-carboxybenzoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70708741
[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
[3-(3-hydroxy-3-methylbutyl)phenyl]-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]methanone
CID 70727381
[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 72871834
(7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl)-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70766738
[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70743047

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid (CID 70715356) is (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid is CC(C)(O)CCc1cccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)c1.
What is the InChIKey of (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is KRYFWYGAXOJKPV-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,28)12-11-16-7-6-10-18(13-16)21(25)24-14-19(20(15-24)22(26)27)17-8-4-3-5-9-17/h3-10,13,19-20,28H,11-12,14-15H2,1-2H3,(H,26,27)/t19-,20+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 381.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70715356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).