ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate

C16H30N2O5 — CID 91208532

IUPACethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(C)CN(OC(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C16H30N2O5/c1-8-21-14(19)13(4)18-11(2)9-17(10-12(18)3)23-15(20)22-16(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyPAIIJLJUUYKJRV-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.20
Rot. Bonds4

About ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate

ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate (PubChem CID 91208532) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate
PubChem CID91208532
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate
SMILESCCOC(=O)C(C)N1C(C)CN(OC(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C16H30N2O5/c1-8-21-14(19)13(4)18-11(2)9-17(10-12(18)3)23-15(20)22-16(5,6)7/h11-13H,8-10H2,1-7H3
InChIKeyPAIIJLJUUYKJRV-UHFFFAOYSA-N
XLogP2.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-[(2R)-1-ethoxy-1-oxopropan-2-yl]azetidine-1-carboxylate
CID 97300225
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
CID 69479750
tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate
CID 115537254
tert-butyl 4-[1-(1-ethoxy-1-oxopropan-2-yl)piperidin-3-yl]piperidine-1-carboxylate
CID 169290062
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
ethyl 2-(3-aminoazetidin-1-yl)propanoate
CID 65249905
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate
CID 10563052
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
[4-amino-2-(aminomethyl)pyrrolidin-1-yl] tert-butyl carbonate
CID 69131511
ethyl 4-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 123550567

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate (CID 91208532) is ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate is CCOC(=O)C(C)N1C(C)CN(OC(=O)OC(C)(C)C)CC1C.
What is the InChIKey of ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate?
The InChIKey is PAIIJLJUUYKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-8-21-14(19)13(4)18-11(2)9-17(10-12(18)3)23-15(20)22-16(5,6)7/h11-13H,8-10H2,1-7H3.
What are the key properties of ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate?
ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate has a molecular weight of 330.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]piperazin-1-yl]propanoate is sourced from PubChem (CID 91208532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).