bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate

C15H22N8O7 — CID 175425471

IUPACbis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
SMILESCC(=O)COCc1nnn([C@H](C)OC(=O)O[C@@H](C)n2nnc(COCC(C)=O)n2)n1
InChIInChI=1S/C15H22N8O7/c1-9(24)5-27-7-13-16-20-22(18-13)11(3)29-15(26)30-12(4)23-19-14(17-21-23)8-28-6-10(2)25/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyISWDLCWOJPHJBQ-RYUDHWBXSA-N
MW426.39 g/mol
LogP-0.24
Rot. Bonds12

About bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate

bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate (PubChem CID 175425471) has the molecular formula C15H22N8O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate.

Molecular Properties

Compound Namebis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
PubChem CID175425471
Molecular FormulaC15H22N8O7
Molecular Weight426.39 g/mol
Exact Mass426.16
IUPAC Namebis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate
SMILESCC(=O)COCc1nnn([C@H](C)OC(=O)O[C@@H](C)n2nnc(COCC(C)=O)n2)n1
InChIInChI=1S/C15H22N8O7/c1-9(24)5-27-7-13-16-20-22(18-13)11(3)29-15(26)30-12(4)23-19-14(17-21-23)8-28-6-10(2)25/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1
InChIKeyISWDLCWOJPHJBQ-RYUDHWBXSA-N
XLogP-0.24
TPSA175.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate?
The IUPAC name of bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate (CID 175425471) is bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate.
What is the SMILES notation for bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate?
The canonical SMILES for bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate is CC(=O)COCc1nnn([C@H](C)OC(=O)O[C@@H](C)n2nnc(COCC(C)=O)n2)n1.
What is the InChIKey of bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate?
The InChIKey is ISWDLCWOJPHJBQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H22N8O7/c1-9(24)5-27-7-13-16-20-22(18-13)11(3)29-15(26)30-12(4)23-19-14(17-21-23)8-28-6-10(2)25/h11-12H,5-8H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate?
bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate has a molecular weight of 426.39 g/mol, XLogP of -0.24, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1S)-1-[5-(2-oxopropoxymethyl)tetrazol-2-yl]ethyl] carbonate is sourced from PubChem (CID 175425471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).