tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate

C24H44N4O5 — CID 166115129

IUPACtert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate
SMILESCCCN1CCN(C(=O)OC(C)(C)C)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C24H44N4O5/c1-9-12-28-16-15-27(22(31)33-23(4,5)6)17-24(28)10-13-26(14-11-24)21(30)25(7)19(18(2)3)20(29)32-8/h18-19H,9-17H2,1-8H3/t19-/m0/s1
InChIKeyOGGWESMOARJHPC-IBGZPJMESA-N
MW468.64 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate

tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate (PubChem CID 166115129) has the molecular formula C24H44N4O5 and a molecular weight of 468.64 g/mol. Its IUPAC name is tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate
PubChem CID166115129
Molecular FormulaC24H44N4O5
Molecular Weight468.64 g/mol
Exact Mass468.33
IUPAC Nametert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate
SMILESCCCN1CCN(C(=O)OC(C)(C)C)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2
InChIInChI=1S/C24H44N4O5/c1-9-12-28-16-15-27(22(31)33-23(4,5)6)17-24(28)10-13-26(14-11-24)21(30)25(7)19(18(2)3)20(29)32-8/h18-19H,9-17H2,1-8H3/t19-/m0/s1
InChIKeyOGGWESMOARJHPC-IBGZPJMESA-N
XLogP3.03
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate?
The IUPAC name of tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate (CID 166115129) is tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate?
The canonical SMILES for tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate is CCCN1CCN(C(=O)OC(C)(C)C)CC12CCN(C(=O)N(C)[C@H](C(=O)OC)C(C)C)CC2.
What is the InChIKey of tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate?
The InChIKey is OGGWESMOARJHPC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H44N4O5/c1-9-12-28-16-15-27(22(31)33-23(4,5)6)17-24(28)10-13-26(14-11-24)21(30)25(7)19(18(2)3)20(29)32-8/h18-19H,9-17H2,1-8H3/t19-/m0/s1.
What are the key properties of tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate?
tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate has a molecular weight of 468.64 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]-1-propyl-1,4,9-triazaspiro[5.5]undecane-4-carboxylate is sourced from PubChem (CID 166115129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).