4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid

C23H25NO5 — CID 163740867

IUPAC4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c25-22(26)18-10-8-17(9-11-18)21-14-20(28-15-16-6-7-16)12-13-24(21)29-23(27)19-4-2-1-3-5-19/h1-5,8-11,16,20-21H,6-7,12-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyLHPALTIWGNZAJL-SFTDATJTSA-N
MW395.46 g/mol
LogP4.09
Rot. Bonds7

About 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid

4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid (PubChem CID 163740867) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
PubChem CID163740867
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid
SMILESO=C(O)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H25NO5/c25-22(26)18-10-8-17(9-11-18)21-14-20(28-15-16-6-7-16)12-13-24(21)29-23(27)19-4-2-1-3-5-19/h1-5,8-11,16,20-21H,6-7,12-15H2,(H,25,26)/t20-,21-/m0/s1
InChIKeyLHPALTIWGNZAJL-SFTDATJTSA-N
XLogP4.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid with MolForge

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Related Compounds

(2S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylic acid
CID 175559040
benzyl (2S,4S)-4-(cyclopropylmethoxy)-2-[4-(cyclopropylmethoxycarbonyl)phenyl]piperidine-1-carboxylate
CID 167472428
[(2R,4S)-2-(4-fluorophenyl)-4-methylsulfonylpiperidin-1-yl] benzoate
CID 147588149
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(5-methyl-2,6-dihydro-1H-furo[3,2-e]indol-1-yl)piperidin-2-yl]benzoic acid
CID 166158231
4-[3-(cyclopropylmethoxy)piperidin-1-yl]sulfonylbenzoic acid
CID 138001382
4-[(2R,4R)-4-(cyclopropylmethoxy)-1-(4-methyl-6,6-dioxo-3,7,8,9-tetrahydrothiopyrano[3,2-e]indol-9-yl)piperidin-2-yl]benzoic acid
CID 166158267
benzyl 4-ethoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 155892626
benzyl (2S,4S)-4-methoxy-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 121362645
[4-(2-hydroxyethyl)piperidin-1-yl] benzoate
CID 126581762
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
tert-butyl 4-[[(2S,4R)-4-(cyclopropylmethoxy)-2-(4-methoxycarbonylphenyl)piperidin-1-yl]amino]-5-methoxy-7-methylindole-1-carboxylate
CID 177252781
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2,2-diphenylethanone
CID 119105515

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid?
The IUPAC name of 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid (CID 163740867) is 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid is O=C(O)c1ccc([C@@H]2C[C@@H](OCC3CC3)CCN2OC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid?
The InChIKey is LHPALTIWGNZAJL-SFTDATJTSA-N. The full InChI is InChI=1S/C23H25NO5/c25-22(26)18-10-8-17(9-11-18)21-14-20(28-15-16-6-7-16)12-13-24(21)29-23(27)19-4-2-1-3-5-19/h1-5,8-11,16,20-21H,6-7,12-15H2,(H,25,26)/t20-,21-/m0/s1.
What are the key properties of 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid?
4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid has a molecular weight of 395.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4S)-1-benzoyloxy-4-(cyclopropylmethoxy)piperidin-2-yl]benzoic acid is sourced from PubChem (CID 163740867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).