(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid

C26H30N4O5 — CID 71231946

IUPAC(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Oc2ccc(C(=O)N3CC(N4CCN(C(=O)c5ccccc5)CC4)C3)cc2)C1
InChIInChI=1S/C26H30N4O5/c31-24(19-4-2-1-3-5-19)28-14-12-27(13-15-28)21-16-30(17-21)25(32)20-6-8-22(9-7-20)35-23-10-11-29(18-23)26(33)34/h1-9,21,23H,10-18H2,(H,33,34)/t23-/m1/s1
InChIKeyYFKSAHXYAWPABX-HSZRJFAPSA-N
MW478.55 g/mol
LogP2.10
Rot. Bonds5

About (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid

(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid (PubChem CID 71231946) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid
PubChem CID71231946
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@@H](Oc2ccc(C(=O)N3CC(N4CCN(C(=O)c5ccccc5)CC4)C3)cc2)C1
InChIInChI=1S/C26H30N4O5/c31-24(19-4-2-1-3-5-19)28-14-12-27(13-15-28)21-16-30(17-21)25(32)20-6-8-22(9-7-20)35-23-10-11-29(18-23)26(33)34/h1-9,21,23H,10-18H2,(H,33,34)/t23-/m1/s1
InChIKeyYFKSAHXYAWPABX-HSZRJFAPSA-N
XLogP2.10
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625892
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
(4-aminophenyl)-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119725091
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
(4-methylsulfinylphenyl)-(4-phenoxypiperidin-1-yl)methanone
CID 86835918
[4-[1-(4-morpholin-4-ylbenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840390
[4-(4-methoxyphenoxy)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110396821
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
[4-(aminomethyl)phenyl]-(4-phenoxypiperidin-1-yl)methanone;hydrochloride
CID 119290330
[4-[1-(oxan-4-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26314860
1-[3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 58032837
phenyl-[3-[4-(2-phenyl-3H-benzimidazole-5-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66840430

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid (CID 71231946) is (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid is O=C(O)N1CC[C@@H](Oc2ccc(C(=O)N3CC(N4CCN(C(=O)c5ccccc5)CC4)C3)cc2)C1.
What is the InChIKey of (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid?
The InChIKey is YFKSAHXYAWPABX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H30N4O5/c31-24(19-4-2-1-3-5-19)28-14-12-27(13-15-28)21-16-30(17-21)25(32)20-6-8-22(9-7-20)35-23-10-11-29(18-23)26(33)34/h1-9,21,23H,10-18H2,(H,33,34)/t23-/m1/s1.
What are the key properties of (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid?
(3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]phenoxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 71231946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).