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

C21H31NO4 — CID 66523371

IUPAC4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(C)(C)C)ccc2C(=O)O)C1
InChIInChI=1S/C21H31NO4/c1-20(2,3)15-9-10-16(18(23)24)17(12-15)14-8-7-11-22(13-14)19(25)26-21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,23,24)
InChIKeyIDDNJWPJGGNMBM-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.80
Rot. Bonds2

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

4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid (PubChem CID 66523371) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid
PubChem CID66523371
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C(C)(C)C)ccc2C(=O)O)C1
InChIInChI=1S/C21H31NO4/c1-20(2,3)15-9-10-16(18(23)24)17(12-15)14-8-7-11-22(13-14)19(25)26-21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,23,24)
InChIKeyIDDNJWPJGGNMBM-UHFFFAOYSA-N
XLogP4.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
CID 68534159
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-pyridin-4-ylpiperidine-1-carboxylate
CID 164734560
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
bis(4-tert-butyl-2-cyclopropylphenyl)methanone
CID 140968414
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid (CID 66523371) is 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid is CC(C)(C)OC(=O)N1CCCC(c2cc(C(C)(C)C)ccc2C(=O)O)C1.
What is the InChIKey of 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid?
The InChIKey is IDDNJWPJGGNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20(2,3)15-9-10-16(18(23)24)17(12-15)14-8-7-11-22(13-14)19(25)26-21(4,5)6/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,23,24).
What are the key properties of 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid?
4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 66523371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).