3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid

C19H26N2O5 — CID 172875964

IUPAC3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)21-9-7-14(8-10-21)16(22)20-12-13-5-4-6-15(11-13)17(23)24/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZFCLLVGQWOQCGZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.65
Rot. Bonds4

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

3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 172875964) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
PubChem CID172875964
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)21-9-7-14(8-10-21)16(22)20-12-13-5-4-6-15(11-13)17(23)24/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyZFCLLVGQWOQCGZ-UHFFFAOYSA-N
XLogP2.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
3-[(cyclohexanecarbonylamino)methyl]benzoic acid
CID 60895668
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 53255865
tert-butyl 4-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-1-carboxylate
CID 55946757
N-[(3-carbamoylphenyl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55719111
ethyl 4-[[3-(methoxymethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46470868
tert-butyl 4-[2-(furan-2-carbonylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 30797213
N-[[3-(methylcarbamoyl)phenyl]methyl]-1-prop-2-ynylpiperidine-4-carboxamide
CID 55986573
tert-butyl 4-[(3-methoxyphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108898443

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid (CID 172875964) is 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is ZFCLLVGQWOQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(25)21-9-7-14(8-10-21)16(22)20-12-13-5-4-6-15(11-13)17(23)24/h4-6,11,14H,7-10,12H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid?
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 172875964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).