1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate

C18H27N3O5 — CID 67516677

IUPAC1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(N)c(OC)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)21-9-8-20(11-14(21)16(22)25-5)12-6-7-13(19)15(10-12)24-4/h6-7,10,14H,8-9,11,19H2,1-5H3/t14-/m0/s1
InChIKeyGQBGKNFYGBHJED-AWEZNQCLSA-N
MW365.43 g/mol
LogP1.88
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate (PubChem CID 67516677) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
PubChem CID67516677
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(N)c(OC)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)21-9-8-20(11-14(21)16(22)25-5)12-6-7-13(19)15(10-12)24-4/h6-7,10,14H,8-9,11,19H2,1-5H3/t14-/m0/s1
InChIKeyGQBGKNFYGBHJED-AWEZNQCLSA-N
XLogP1.88
TPSA94.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
1-[4-(4-amino-3-methoxyphenyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 68593370
1-(4-amino-3-methoxyphenyl)-4-methylpiperidin-3-ol
CID 102955530
1-O-tert-butyl 2-O-methyl 4-(2-amino-5-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 67396545
1-O-tert-butyl 2-O-methyl (2S)-4-tert-butylpiperazine-1,2-dicarboxylate
CID 102106555
1-O-tert-butyl 2-O-methyl 4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1,2-dicarboxylate
CID 76514415
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699
acetic acid;1-O-tert-butyl 2-O-methyl (2S)-4-phenylpiperazine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S)-piperidine-1,2-dicarboxylate;copper;phenylboronic acid
CID 157099569
1-O-tert-butyl 2-O-methyl 4-(2-methylpropanoyl)piperazine-1,2-dicarboxylate
CID 170758128
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate (CID 67516677) is 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate is COC(=O)[C@@H]1CN(c2ccc(N)c(OC)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate?
The InChIKey is GQBGKNFYGBHJED-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-18(2,3)26-17(23)21-9-8-20(11-14(21)16(22)25-5)12-6-7-13(19)15(10-12)24-4/h6-7,10,14H,8-9,11,19H2,1-5H3/t14-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate is sourced from PubChem (CID 67516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).