tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate

C19H28N2O4 — CID 174989851

IUPACtert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-14-12-20(10-11-21(14)18(23)25-19(2,3)4)13-15-6-8-16(9-7-15)17(22)24-5/h6-9,14H,10-13H2,1-5H3
InChIKeyMHKVFRNIXYUZMR-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 174989851) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID174989851
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1
InChIInChI=1S/C19H28N2O4/c1-14-12-20(10-11-21(14)18(23)25-19(2,3)4)13-15-6-8-16(9-7-15)17(22)24-5/h6-9,14H,10-13H2,1-5H3
InChIKeyMHKVFRNIXYUZMR-UHFFFAOYSA-N
XLogP2.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
CID 145386490
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412
tert-butyl (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 2-[[4-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
CID 137490099
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
tert-butyl (2S)-4-[[4-[[4-(4-fluorophenyl)phenyl]sulfonylamino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 59532413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 174989851) is tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1.
What is the InChIKey of tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MHKVFRNIXYUZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14-12-20(10-11-21(14)18(23)25-19(2,3)4)13-15-6-8-16(9-7-15)17(22)24-5/h6-9,14H,10-13H2,1-5H3.
What are the key properties of tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174989851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).