tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C18H30N2O5 — CID 11624558

IUPACtert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CC[C@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C18H30N2O5/c1-17(2,3)24-15(22)13-10-8-11-7-9-12(14(21)20(11)13)19-16(23)25-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)/t11-,12+,13-/m1/s1
InChIKeyJRVWUVCLMXVQML-FRRDWIJNSA-N
MW354.45 g/mol
LogP2.37
Rot. Bonds2

About tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 11624558) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID11624558
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Nametert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CC[C@H](C(=O)OC(C)(C)C)N2C1=O
InChIInChI=1S/C18H30N2O5/c1-17(2,3)24-15(22)13-10-8-11-7-9-12(14(21)20(11)13)19-16(23)25-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)/t11-,12+,13-/m1/s1
InChIKeyJRVWUVCLMXVQML-FRRDWIJNSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate with MolForge

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Related Compounds

6-tert-Butoxycarbonylamino-5-oxo-hexahydro-indolizine-8a-carboxylic acid methyl ester
CID 10591196
6-tert-Butoxycarbonylamino-hexahydro-indolizine-8a-carboxylic acid methyl ester
CID 10891863
methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
CID 11833443
methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 15293457
(3S,6S,8aS)-6-((tert-Butoxycarbonyl)amino)-5-oxooctahydroindolizine-3-carboxylic acid
CID 11109295
(3S,6S,9AS)-Methyl 6-((tert-butoxycarbonyl)amino)-5-oxooctahydro-1H-pyrrolo[1,2-A]azepine-3-carboxylate
CID 134969600
Perindopril(1-)
CID 58978532
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
methyl (3S,6R,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,5,6,7,8,8a-octahydroindolizine-3-carboxylate
CID 135012794
Methyl(2S, 3aS, 7aS)-1-{(2S)-2-[(tert-butyloxycarbonyl)-amino]-propionyl}-octahydro-1H-indole-2-carboxylate
CID 9968509
Boc-Ala-Oic-OH
CID 10236848
tert-butyl (3S,6R,9aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 10499271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 11624558) is tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is CC(C)(C)OC(=O)N[C@H]1CC[C@@H]2CC[C@H](C(=O)OC(C)(C)C)N2C1=O.
What is the InChIKey of tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is JRVWUVCLMXVQML-FRRDWIJNSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-17(2,3)24-15(22)13-10-8-11-7-9-12(14(21)20(11)13)19-16(23)25-18(4,5)6/h11-13H,7-10H2,1-6H3,(H,19,23)/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6S,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 11624558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).