tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate

C19H35N3O3 — CID 114223470

IUPACtert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNC1CC(=O)N2CCCCC12)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O3/c1-6-19(7-2,21-17(24)25-18(3,4)5)13-20-14-12-16(23)22-11-9-8-10-15(14)22/h14-15,20H,6-13H2,1-5H3,(H,21,24)
InChIKeyLWQBNGZZSVJTTG-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate (PubChem CID 114223470) has the molecular formula C19H35N3O3 and a molecular weight of 353.51 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate
PubChem CID114223470
Molecular FormulaC19H35N3O3
Molecular Weight353.51 g/mol
Exact Mass353.27
IUPAC Nametert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNC1CC(=O)N2CCCCC12)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O3/c1-6-19(7-2,21-17(24)25-18(3,4)5)13-20-14-12-16(23)22-11-9-8-10-15(14)22/h14-15,20H,6-13H2,1-5H3,(H,21,24)
InChIKeyLWQBNGZZSVJTTG-UHFFFAOYSA-N
XLogP2.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate (CID 114223470) is tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate is CCC(CC)(CNC1CC(=O)N2CCCCC12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate?
The InChIKey is LWQBNGZZSVJTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3O3/c1-6-19(7-2,21-17(24)25-18(3,4)5)13-20-14-12-16(23)22-11-9-8-10-15(14)22/h14-15,20H,6-13H2,1-5H3,(H,21,24).
What are the key properties of tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate has a molecular weight of 353.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-1-yl)amino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 114223470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).