ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate

C13H27N2O4+ — CID 6988788

IUPACethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COC(C)C)CC1
InChIInChI=1S/C13H26N2O4/c1-4-18-13(17)15-7-5-14(6-8-15)9-12(16)10-19-11(2)3/h11-12,16H,4-10H2,1-3H3/p+1/t12-/m0/s1
InChIKeyLNGHOSSVHMUVGN-LBPRGKRZSA-O
MW275.37 g/mol
LogP-0.87
Rot. Bonds6

About ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate (PubChem CID 6988788) has the molecular formula C13H27N2O4+ and a molecular weight of 275.37 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate
PubChem CID6988788
Molecular FormulaC13H27N2O4+
Molecular Weight275.37 g/mol
Exact Mass275.20
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COC(C)C)CC1
InChIInChI=1S/C13H26N2O4/c1-4-18-13(17)15-7-5-14(6-8-15)9-12(16)10-19-11(2)3/h11-12,16H,4-10H2,1-3H3/p+1/t12-/m0/s1
InChIKeyLNGHOSSVHMUVGN-LBPRGKRZSA-O
XLogP-0.87
TPSA63.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate (CID 6988788) is ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@H](O)COC(C)C)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is LNGHOSSVHMUVGN-LBPRGKRZSA-O. The full InChI is InChI=1S/C13H26N2O4/c1-4-18-13(17)15-7-5-14(6-8-15)9-12(16)10-19-11(2)3/h11-12,16H,4-10H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 275.37 g/mol, XLogP of -0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6988788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).