tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate

C17H32N4O3 — CID 90102753

IUPACtert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)C(=O)CN1C
InChIInChI=1S/C17H32N4O3/c1-12-7-18-14(10-21(12)16(23)24-17(3,4)5)9-20-8-13(2)19(6)11-15(20)22/h12-14,18H,7-11H2,1-6H3/t12-,13?,14+/m1/s1
InChIKeyVCIBTYFDNQNHLD-YIOYIWSBSA-N
MW340.47 g/mol
LogP0.75
Rot. Bonds2

About tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102753) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102753
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Nametert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)C(=O)CN1C
InChIInChI=1S/C17H32N4O3/c1-12-7-18-14(10-21(12)16(23)24-17(3,4)5)9-20-8-13(2)19(6)11-15(20)22/h12-14,18H,7-11H2,1-6H3/t12-,13?,14+/m1/s1
InChIKeyVCIBTYFDNQNHLD-YIOYIWSBSA-N
XLogP0.75
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 90102753) is tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate is CC1CN(C[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C)CN2)C(=O)CN1C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is VCIBTYFDNQNHLD-YIOYIWSBSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-12-7-18-14(10-21(12)16(23)24-17(3,4)5)9-20-8-13(2)19(6)11-15(20)22/h12-14,18H,7-11H2,1-6H3/t12-,13?,14+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 340.47 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(4,5-dimethyl-2-oxopiperazin-1-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).