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

C18H25NO4 — CID 171362038

IUPAC2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25NO4/c1-12-14(6-5-7-15(12)16(20)21)13-8-10-19(11-9-13)17(22)23-18(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21)
InChIKeyVNSNDMCBDQXFAI-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.81
Rot. Bonds2

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

2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (PubChem CID 171362038) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
PubChem CID171362038
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H25NO4/c1-12-14(6-5-7-15(12)16(20)21)13-8-10-19(11-9-13)17(22)23-18(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21)
InChIKeyVNSNDMCBDQXFAI-UHFFFAOYSA-N
XLogP3.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2-methylquinolin-5-yl)piperidine-1-carboxylate
CID 59141009
tert-butyl 4-(3,4-dimethyl-1H-indol-5-yl)piperidine-1-carboxylate
CID 142594147
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
CID 130377896
tert-butyl 4-(4-carbamoylnaphthalen-1-yl)piperidine-1-carboxylate
CID 130377934
tert-butyl 4-(2-oxo-1,3-dihydroindol-4-yl)piperidine-1-carboxylate
CID 166132108
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-(methylsulfonyloxymethyl)phenyl]piperidine-1-carboxylate;bis(2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid);methylsulfonyl methanesulfonate
CID 161345666
tert-butyl 4-(7-methyl-1H-indol-3-yl)piperidine-1-carboxylate
CID 143790491

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid (CID 171362038) is 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is Cc1c(C(=O)O)cccc1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is VNSNDMCBDQXFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-12-14(6-5-7-15(12)16(20)21)13-8-10-19(11-9-13)17(22)23-18(2,3)4/h5-7,13H,8-11H2,1-4H3,(H,20,21).
What are the key properties of 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid?
2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 171362038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).