3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate

C18H26N2O4 — CID 172635141

IUPAC3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@](C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-11-10-19-18(4,13-20)15(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3/t18-/m0/s1
InChIKeyXRHACMYLGXVOAR-SFHVURJKSA-N
MW334.42 g/mol
LogP2.33
Rot. Bonds3

About 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate

3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate (PubChem CID 172635141) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
PubChem CID172635141
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCN[C@](C)(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-11-10-19-18(4,13-20)15(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3/t18-/m0/s1
InChIKeyXRHACMYLGXVOAR-SFHVURJKSA-N
XLogP2.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepane-2-carboxylic acid
CID 118856116
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate (CID 172635141) is 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCN[C@](C)(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate?
The InChIKey is XRHACMYLGXVOAR-SFHVURJKSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-17(2,3)24-16(22)20-11-10-19-18(4,13-20)15(21)23-12-14-8-6-5-7-9-14/h5-9,19H,10-13H2,1-4H3/t18-/m0/s1.
What are the key properties of 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate?
3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl (3S)-3-methylpiperazine-1,3-dicarboxylate is sourced from PubChem (CID 172635141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).