methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

C20H32N2O7 — CID 24749729

IUPACmethyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O7/c1-18(2,3)28-16(25)22(17(26)29-19(4,5)6)13-9-11-20(15(24)27-7)10-8-12-21(20)14(13)23/h13H,8-12H2,1-7H3/t13-,20-/m1/s1
InChIKeyIRFDTMIGMATEHV-ZUOKHONESA-N
MW412.48 g/mol
LogP2.86
Rot. Bonds2

About methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate

methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (PubChem CID 24749729) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
PubChem CID24749729
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Namemethyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H32N2O7/c1-18(2,3)28-16(25)22(17(26)29-19(4,5)6)13-9-11-20(15(24)27-7)10-8-12-21(20)14(13)23/h13H,8-12H2,1-7H3/t13-,20-/m1/s1
InChIKeyIRFDTMIGMATEHV-ZUOKHONESA-N
XLogP2.86
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate with MolForge

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Related Compounds

methyl (6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10-hexahydropyrrolo[1,2-a]azocine-10a-carboxylate
CID 124636317
6-O-tert-butyl 8a-O-methyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-indolizine-6,8a-dicarboxylate
CID 24749734
benzyl (6R,8aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate
CID 10668008
tert-butyl N-methoxycarbonyl-N-(4-methyl-2-oxocyclopentyl)carbamate
CID 90328403
tert-butyl N-[(3R)-1-(1-carbamoylcyclopentyl)-2-oxopyrrolidin-3-yl]carbamate
CID 10614962
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590795
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
tert-butyl N-(2-methylprop-2-enoyl)-N-(3,4,4-trimethyl-2-methylidenecyclohexyl)carbamate
CID 141468027
tert-butyl 2-(3,5-difluorophenyl)-4-(1-methoxycarbonylcyclopentyl)-5-oxopiperazine-1-carboxylate
CID 78357944
tert-butyl N-[(1R,2S)-2-aminocyclohexyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 141045721
methyl 2-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67008317

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The IUPAC name of methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate (CID 24749729) is methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate.
What is the SMILES notation for methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The canonical SMILES for methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is COC(=O)[C@]12CCCN1C(=O)[C@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
The InChIKey is IRFDTMIGMATEHV-ZUOKHONESA-N. The full InChI is InChI=1S/C20H32N2O7/c1-18(2,3)28-16(25)22(17(26)29-19(4,5)6)13-9-11-20(15(24)27-7)10-8-12-21(20)14(13)23/h13H,8-12H2,1-7H3/t13-,20-/m1/s1.
What are the key properties of methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate?
methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8aR)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-1,2,3,6,7,8-hexahydroindolizine-8a-carboxylate is sourced from PubChem (CID 24749729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).