tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate

C24H32N2O7 — CID 11984077

IUPACtert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@](CO)(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)OC1=O
InChIInChI=1S/C24H32N2O7/c1-22(2,3)32-20(29)25-17-12-24(14-27,31-19(17)28)11-15-13-26(21(30)33-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,13,17,27H,11-12,14H2,1-6H3,(H,25,29)/t17-,24-/m0/s1
InChIKeyKUBHUJVDTBDTMV-XDHUDOTRSA-N
MW460.53 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate (PubChem CID 11984077) has the molecular formula C24H32N2O7 and a molecular weight of 460.53 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate
PubChem CID11984077
Molecular FormulaC24H32N2O7
Molecular Weight460.53 g/mol
Exact Mass460.22
IUPAC Nametert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@](CO)(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)OC1=O
InChIInChI=1S/C24H32N2O7/c1-22(2,3)32-20(29)25-17-12-24(14-27,31-19(17)28)11-15-13-26(21(30)33-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,13,17,27H,11-12,14H2,1-6H3,(H,25,29)/t17-,24-/m0/s1
InChIKeyKUBHUJVDTBDTMV-XDHUDOTRSA-N
XLogP3.54
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
tert-butyl 3-[[1-benzyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-oxoazetidin-2-yl]methyl]indole-1-carboxylate
CID 101047657
tert-butyl 3-[5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-dioxopentyl]indole-1-carboxylate
CID 21032469
tert-butyl 3-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)indole-1-carboxylate
CID 165124460
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl (4S)-2,2-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 97135096
tert-butyl 3-(4-oxobutyl)indole-1-carboxylate
CID 172551966
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate (CID 11984077) is tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate is CC(C)(C)OC(=O)N[C@H]1C[C@](CO)(Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)OC1=O.
What is the InChIKey of tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate?
The InChIKey is KUBHUJVDTBDTMV-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H32N2O7/c1-22(2,3)32-20(29)25-17-12-24(14-27,31-19(17)28)11-15-13-26(21(30)33-23(4,5)6)18-10-8-7-9-16(15)18/h7-10,13,17,27H,11-12,14H2,1-6H3,(H,25,29)/t17-,24-/m0/s1.
What are the key properties of tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate?
tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,4S)-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxooxolan-2-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 11984077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).