[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone

C22H25N3O4 — CID 167832008

IUPAC[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
SMILESO=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2)CC1
InChIInChI=1S/C22H25N3O4/c26-20-9-5-4-8-18(20)21(27)24-10-12-25(13-11-24)22(28)19-14-17(15-23-19)29-16-6-2-1-3-7-16/h1-9,17,19,23,26H,10-15H2/t17-,19-/m0/s1
InChIKeyQADSADZSGXWQHX-HKUYNNGSSA-N
MW395.46 g/mol
LogP1.49
Rot. Bonds4

About [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone

[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone (PubChem CID 167832008) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
PubChem CID167832008
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
SMILESO=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2)CC1
InChIInChI=1S/C22H25N3O4/c26-20-9-5-4-8-18(20)21(27)24-10-12-25(13-11-24)22(28)19-14-17(15-23-19)29-16-6-2-1-3-7-16/h1-9,17,19,23,26H,10-15H2/t17-,19-/m0/s1
InChIKeyQADSADZSGXWQHX-HKUYNNGSSA-N
XLogP1.49
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone
CID 91469408
(4-hydroxypyrrolidin-2-yl)-(4-phenoxypiperidin-1-yl)methanone
CID 60858034
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 119294607
4-phenoxypyrrolidine-2-carboxamide
CID 175784716
phenyl 4-(2-hydroxybenzoyl)piperazine-1-carboxylate
CID 108568141
(4-phenoxypiperidin-1-yl)-piperidin-2-ylmethanone
CID 60859991
(2S,4S)-N-methylsulfonyl-4-phenoxypyrrolidine-2-carboxamide
CID 102037964
(2S,4S)-4-(4-carboxyphenoxy)pyrrolidine-2-carboxylic acid
CID 58003784
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2R,4S)-4-(2-methylphenoxy)pyrrolidin-2-yl]methanone
CID 46887923
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S,4S)-4-(3,4-dichlorophenoxy)pyrrolidin-2-yl]methanone
CID 44601156
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The IUPAC name of [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone (CID 167832008) is [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone is O=C(c1ccccc1O)N1CCN(C(=O)[C@@H]2C[C@H](Oc3ccccc3)CN2)CC1.
What is the InChIKey of [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
The InChIKey is QADSADZSGXWQHX-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25N3O4/c26-20-9-5-4-8-18(20)21(27)24-10-12-25(13-11-24)22(28)19-14-17(15-23-19)29-16-6-2-1-3-7-16/h1-9,17,19,23,26H,10-15H2/t17-,19-/m0/s1.
What are the key properties of [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone?
[4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone has a molecular weight of 395.46 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxybenzoyl)piperazin-1-yl]-[(2S,4S)-4-phenoxypyrrolidin-2-yl]methanone is sourced from PubChem (CID 167832008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).