1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone

C29H31NO4 — CID 59162881

IUPAC1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3CC[C@@H](O)[C@H]3C(=O)COCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-2-6-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29(33)30-18-17-26(31)28(30)27(32)20-34-19-22-7-4-3-5-8-22/h3-5,7-16,26,28,31H,2,6,17-20H2,1H3/t26-,28+/m1/s1
InChIKeyWIDBAYSRNWENRX-IAPPQJPRSA-N
MW457.57 g/mol
LogP4.67
Rot. Bonds9

About 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone

1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone (PubChem CID 59162881) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
PubChem CID59162881
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone
SMILESCCCc1ccc(-c2ccc(C(=O)N3CC[C@@H](O)[C@H]3C(=O)COCc3ccccc3)cc2)cc1
InChIInChI=1S/C29H31NO4/c1-2-6-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29(33)30-18-17-26(31)28(30)27(32)20-34-19-22-7-4-3-5-8-22/h3-5,7-16,26,28,31H,2,6,17-20H2,1H3/t26-,28+/m1/s1
InChIKeyWIDBAYSRNWENRX-IAPPQJPRSA-N
XLogP4.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone (CID 59162881) is 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone is CCCc1ccc(-c2ccc(C(=O)N3CC[C@@H](O)[C@H]3C(=O)COCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone?
The InChIKey is WIDBAYSRNWENRX-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H31NO4/c1-2-6-21-9-11-23(12-10-21)24-13-15-25(16-14-24)29(33)30-18-17-26(31)28(30)27(32)20-34-19-22-7-4-3-5-8-22/h3-5,7-16,26,28,31H,2,6,17-20H2,1H3/t26-,28+/m1/s1.
What are the key properties of 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone?
1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone has a molecular weight of 457.57 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-hydroxy-1-[4-(4-propylphenyl)benzoyl]pyrrolidin-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 59162881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).