ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate

C16H30N2O5 — CID 162711929

IUPACditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-11-8-18(14(21)23-16(5,6)7)12(10-19)9-17(11)13(20)22-15(2,3)4/h11-12,19H,8-10H2,1-7H3/t11-,12+/m0/s1
InChIKeyHZKVRPTUZKGZOX-NWDGAFQWSA-N
MW330.43 g/mol
LogP2.22
Rot. Bonds1

About ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate

ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate (PubChem CID 162711929) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
PubChem CID162711929
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N2O5/c1-11-8-18(14(21)23-16(5,6)7)12(10-19)9-17(11)13(20)22-15(2,3)4/h11-12,19H,8-10H2,1-7H3/t11-,12+/m0/s1
InChIKeyHZKVRPTUZKGZOX-NWDGAFQWSA-N
XLogP2.22
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 69333213
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate (CID 162711929) is ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)[C@@H](CO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate?
The InChIKey is HZKVRPTUZKGZOX-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-11-8-18(14(21)23-16(5,6)7)12(10-19)9-17(11)13(20)22-15(2,3)4/h11-12,19H,8-10H2,1-7H3/t11-,12+/m0/s1.
What are the key properties of ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate?
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate has a molecular weight of 330.43 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 162711929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).