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

C18H25N3O5 — CID 165430418

IUPAC3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cccc(C(=O)O)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-12-11-20(8-9-21(12)17(25)26-18(2,3)4)16(24)19-14-7-5-6-13(10-14)15(22)23/h5-7,10,12H,8-9,11H2,1-4H3,(H,19,24)(H,22,23)
InChIKeyDBXGBSWJDXIYLV-UHFFFAOYSA-N
MW363.41 g/mol
LogP2.86
Rot. Bonds2

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

3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 165430418) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
PubChem CID165430418
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
SMILESCC1CN(C(=O)Nc2cccc(C(=O)O)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25N3O5/c1-12-11-20(8-9-21(12)17(25)26-18(2,3)4)16(24)19-14-7-5-6-13(10-14)15(22)23/h5-7,10,12H,8-9,11H2,1-4H3,(H,19,24)(H,22,23)
InChIKeyDBXGBSWJDXIYLV-UHFFFAOYSA-N
XLogP2.86
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
3-[(3,5-dimethylpiperidine-1-carbonyl)amino]benzoic acid
CID 61192662
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
CID 58852064
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663316
tert-butyl (2S)-4-[(5-bromo-2-pyridinyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 171663318
tert-butyl 4-[(3-bromo-4-methoxyphenyl)carbamoyl]-3-methylpiperazine-1-carboxylate
CID 71906472
3-[[2-[3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetyl]amino]benzoic acid
CID 123873314
tert-butyl (2R)-4-(3,4-dichlorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 95777639
tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
CID 100624275
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537

Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid (CID 165430418) is 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid is CC1CN(C(=O)Nc2cccc(C(=O)O)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is DBXGBSWJDXIYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-12-11-20(8-9-21(12)17(25)26-18(2,3)4)16(24)19-14-7-5-6-13(10-14)15(22)23/h5-7,10,12H,8-9,11H2,1-4H3,(H,19,24)(H,22,23).
What are the key properties of 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid?
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 165430418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).