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

C19H32N2O6 — CID 155622644

IUPACtert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1C(=O)N2C(CC[C@H]2C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C19H32N2O6/c1-18(2,3)26-16(24)13-8-7-12-9-11(10-22)14(15(23)21(12)13)20-17(25)27-19(4,5)6/h11-14,22H,7-10H2,1-6H3,(H,20,25)/t11-,12?,13-,14?/m0/s1
InChIKeyYYBWVRBHMHXWAZ-AHPWVWPOSA-N
MW384.47 g/mol
LogP1.59
Rot. Bonds3

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

tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 155622644) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID155622644
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Nametert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCC(C)(C)OC(=O)NC1C(=O)N2C(CC[C@H]2C(=O)OC(C)(C)C)C[C@H]1CO
InChIInChI=1S/C19H32N2O6/c1-18(2,3)26-16(24)13-8-7-12-9-11(10-22)14(15(23)21(12)13)20-17(25)27-19(4,5)6/h11-14,22H,7-10H2,1-6H3,(H,20,25)/t11-,12?,13-,14?/m0/s1
InChIKeyYYBWVRBHMHXWAZ-AHPWVWPOSA-N
XLogP1.59
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-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

tert-butyl (3R,6S,7S,8aR)-6-amino-7-(hydroxymethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 59739778
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
tert-butyl (3S,7S,8S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxylate
CID 46894506
tert-butyl (3R,6R,7R,9aR)-7-(aminomethyl)-6-methyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylate
CID 59739754
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 (1S,3S,6S,8aS)-1-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 10783470
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylic acid
CID 72942360
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-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 (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 155622644) is tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-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 (3S,6R,7R)-7-(hydroxymethyl)-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 (3S,6R,7R)-7-(hydroxymethyl)-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)NC1C(=O)N2C(CC[C@H]2C(=O)OC(C)(C)C)C[C@H]1CO.
What is the InChIKey of tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is YYBWVRBHMHXWAZ-AHPWVWPOSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-18(2,3)26-16(24)13-8-7-12-9-11(10-22)14(15(23)21(12)13)20-17(25)27-19(4,5)6/h11-14,22H,7-10H2,1-6H3,(H,20,25)/t11-,12?,13-,14?/m0/s1.
What are the key properties of tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 384.47 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6R,7R)-7-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 155622644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).