3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

C18H27N3O5 — CID 166625011

IUPAC3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O5/c1-11-10-20(6-7-21(11)17(24)26-18(2,3)4)15-13(19)8-12(16(22)23)9-14(15)25-5/h8-9,11H,6-7,10,19H2,1-5H3,(H,22,23)
InChIKeyUGEWCJOEMIQXDZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.42
Rot. Bonds3

About 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid

3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (PubChem CID 166625011) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
PubChem CID166625011
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
SMILESCOc1cc(C(=O)O)cc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O5/c1-11-10-20(6-7-21(11)17(24)26-18(2,3)4)15-13(19)8-12(16(22)23)9-14(15)25-5/h8-9,11H,6-7,10,19H2,1-5H3,(H,22,23)
InChIKeyUGEWCJOEMIQXDZ-UHFFFAOYSA-N
XLogP2.42
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
tert-butyl (2S)-4-(6-amino-5-methyl-3-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 168888213
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2S)-4-(3-amino-4-phenylmethoxybenzoyl)-2-methylpiperazine-1-carboxylate
CID 171933156
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid (CID 166625011) is 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is COc1cc(C(=O)O)cc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
The InChIKey is UGEWCJOEMIQXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-11-10-20(6-7-21(11)17(24)26-18(2,3)4)15-13(19)8-12(16(22)23)9-14(15)25-5/h8-9,11H,6-7,10,19H2,1-5H3,(H,22,23).
What are the key properties of 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid?
3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 166625011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).