2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid

C27H33NO5 — CID 123452110

IUPAC2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid
SMILESCCC(CCC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO5/c1-2-22(27(32)33-19-21-6-4-3-5-7-21)12-13-25(29)28-16-14-24(15-17-28)23-10-8-20(9-11-23)18-26(30)31/h3-11,22,24H,2,12-19H2,1H3,(H,30,31)
InChIKeyBNAPQDMNKRJXLU-UHFFFAOYSA-N
MW451.56 g/mol
LogP4.57
Rot. Bonds10

About 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid

2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid (PubChem CID 123452110) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid
PubChem CID123452110
Molecular FormulaC27H33NO5
Molecular Weight451.56 g/mol
Exact Mass451.24
IUPAC Name2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid
SMILESCCC(CCC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H33NO5/c1-2-22(27(32)33-19-21-6-4-3-5-7-21)12-13-25(29)28-16-14-24(15-17-28)23-10-8-20(9-11-23)18-26(30)31/h3-11,22,24H,2,12-19H2,1H3,(H,30,31)
InChIKeyBNAPQDMNKRJXLU-UHFFFAOYSA-N
XLogP4.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-[1-[2-(phenylmethoxycarbonylamino)acetyl]piperidin-4-yl]phenyl]acetate
CID 71266022
2-[4-[1-[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]phenyl]acetic acid
CID 71267155
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
7-phenylmethoxycarbonylnonanoic acid
CID 154313414
2-[4-(1-prop-2-enoxycarbonylpiperidin-4-yl)phenyl]acetic acid
CID 166000959
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
benzyl 4-(4-carbamoylphenyl)piperidine-1-carboxylate
CID 146167876
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
4-phenylmethoxy-1-(4-pyridin-4-ylpiperidin-1-yl)butan-1-one
CID 91772094
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
2-(aminomethyl)-1-(4-phenylpiperidin-1-yl)pentan-1-one
CID 65229548
2-(4-cycloheptylphenyl)acetic acid
CID 21484425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid (CID 123452110) is 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid is CCC(CCC(=O)N1CCC(c2ccc(CC(=O)O)cc2)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid?
The InChIKey is BNAPQDMNKRJXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-2-22(27(32)33-19-21-6-4-3-5-7-21)12-13-25(29)28-16-14-24(15-17-28)23-10-8-20(9-11-23)18-26(30)31/h3-11,22,24H,2,12-19H2,1H3,(H,30,31).
What are the key properties of 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid?
2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid has a molecular weight of 451.56 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-phenylmethoxycarbonylhexanoyl)piperidin-4-yl]phenyl]acetic acid is sourced from PubChem (CID 123452110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).