3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid

C19H27NO4 — CID 57421826

IUPAC3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-14(10-12-20)7-8-15-5-4-6-16(13-15)17(21)22/h4-6,13-14H,7-12H2,1-3H3,(H,21,22)
InChIKeyUBZGCBBSVWJPOY-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.96
Rot. Bonds4

About 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid

3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid (PubChem CID 57421826) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
PubChem CID57421826
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-14(10-12-20)7-8-15-5-4-6-16(13-15)17(21)22/h4-6,13-14H,7-12H2,1-3H3,(H,21,22)
InChIKeyUBZGCBBSVWJPOY-UHFFFAOYSA-N
XLogP3.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[2-(2-amino-4-pyridinyl)ethyl]piperidine-1-carboxylate
CID 66509368
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The IUPAC name of 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid (CID 57421826) is 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(CCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
The InChIKey is UBZGCBBSVWJPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-19(2,3)24-18(23)20-11-9-14(10-12-20)7-8-15-5-4-6-16(13-15)17(21)22/h4-6,13-14H,7-12H2,1-3H3,(H,21,22).
What are the key properties of 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid?
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid has a molecular weight of 333.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 57421826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).