ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate

C17H32N2O5 — CID 69209756

IUPACditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate
SMILESC[C@H](O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-12(20)10-13-11-18(14(21)23-16(2,3)4)8-9-19(13)15(22)24-17(5,6)7/h12-13,20H,8-11H2,1-7H3/t12-,13?/m0/s1
InChIKeyXBTVFRMMENGINM-UEWDXFNNSA-N
MW344.45 g/mol
LogP2.61
Rot. Bonds2

About ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate

ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate (PubChem CID 69209756) has the molecular formula C17H32N2O5 and a molecular weight of 344.45 g/mol. Its IUPAC name is ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate
PubChem CID69209756
Molecular FormulaC17H32N2O5
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nameditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate
SMILESC[C@H](O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O5/c1-12(20)10-13-11-18(14(21)23-16(2,3)4)8-9-19(13)15(22)24-17(5,6)7/h12-13,20H,8-11H2,1-7H3/t12-,13?/m0/s1
InChIKeyXBTVFRMMENGINM-UEWDXFNNSA-N
XLogP2.61
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate (CID 69209756) is ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate is C[C@H](O)CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate?
The InChIKey is XBTVFRMMENGINM-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H32N2O5/c1-12(20)10-13-11-18(14(21)23-16(2,3)4)8-9-19(13)15(22)24-17(5,6)7/h12-13,20H,8-11H2,1-7H3/t12-,13?/m0/s1.
What are the key properties of ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate?
ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate has a molecular weight of 344.45 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2S)-2-hydroxypropyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 69209756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).