4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid

C23H29NO4 — CID 58171540

IUPAC4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C23H29NO4/c25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14/h3-6,14-15,18-21H,1-2,7-13H2,(H,25,26)
InChIKeyMFEBWVQZQVLUQU-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.53
Rot. Bonds3

About 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid

4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid (PubChem CID 58171540) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid
PubChem CID58171540
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1
InChIInChI=1S/C23H29NO4/c25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14/h3-6,14-15,18-21H,1-2,7-13H2,(H,25,26)
InChIKeyMFEBWVQZQVLUQU-UHFFFAOYSA-N
XLogP4.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3R)-1-(3-cyclopropylpropanoyl)piperidin-3-yl]benzoic acid
CID 97193946
4-[1-(3-methoxypropanoyl)piperidin-3-yl]benzoic acid
CID 72850979
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
4-[1-(2-ethoxy-2-methylpropanoyl)piperidin-3-yl]benzoic acid
CID 72838042
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
4-[1-[2-(diethylamino)acetyl]piperidin-3-yl]benzoic acid
CID 72876996
4-[(3R)-1-(2-morpholin-4-ylacetyl)piperidin-3-yl]benzoic acid
CID 97209889
4-[(3R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97210569
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
4-(1-methylazepan-4-yl)benzoic acid
CID 83841215
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid (CID 58171540) is 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid is O=C(O)c1ccc(C2CCCN(C(=O)OC3C4CC5CC(C4)CC3C5)C2)cc1.
What is the InChIKey of 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is MFEBWVQZQVLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c25-22(26)17-5-3-16(4-6-17)18-2-1-7-24(13-18)23(27)28-21-19-9-14-8-15(11-19)12-20(21)10-14/h3-6,14-15,18-21H,1-2,7-13H2,(H,25,26).
What are the key properties of 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid?
4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 383.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-adamantyloxycarbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 58171540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).