tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate

C18H27N3O4 — CID 171118446

IUPACtert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O4/c1-12-11-20(9-10-21(12)17(23)25-18(2,3)4)15-13(16(22)24-5)7-6-8-14(15)19/h6-8,12H,9-11,19H2,1-5H3
InChIKeyFQKLEFZMBXBRPC-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate

tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate (PubChem CID 171118446) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
PubChem CID171118446
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1cccc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C18H27N3O4/c1-12-11-20(9-10-21(12)17(23)25-18(2,3)4)15-13(16(22)24-5)7-6-8-14(15)19/h6-8,12H,9-11,19H2,1-5H3
InChIKeyFQKLEFZMBXBRPC-UHFFFAOYSA-N
XLogP2.50
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methoxy-4-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 166625011
methyl 3-amino-2-(2-methylmorpholin-4-yl)benzoate
CID 112577662
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(3,5-difluoro-4-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 130211145
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
methyl 3-amino-2-(3-propylpyrrolidin-1-yl)benzoate
CID 113418468
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
tert-butyl (2S)-4-(3-cyanophenyl)-2-methylpiperazine-1-carboxylate
CID 134515533
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate (CID 171118446) is tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate is COC(=O)c1cccc(N)c1N1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is FQKLEFZMBXBRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-11-20(9-10-21(12)17(23)25-18(2,3)4)15-13(16(22)24-5)7-6-8-14(15)19/h6-8,12H,9-11,19H2,1-5H3.
What are the key properties of tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171118446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).