tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate

C29H39NO7 — CID 102331957

IUPACtert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@H]1O[C@@H](C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H39NO7/c1-28(2,3)36-26(31)25-24(34-19-21-15-11-8-12-16-21)23(33-18-20-13-9-7-10-14-20)22(35-25)17-30-27(32)37-29(4,5)6/h7-16,22-25H,17-19H2,1-6H3,(H,30,32)/t22-,23-,24+,25-/m1/s1
InChIKeyPEHQJWZQRBPRDW-ZKGSSEMHSA-N
MW513.63 g/mol
LogP4.79
Rot. Bonds9

About tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate

tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate (PubChem CID 102331957) has the molecular formula C29H39NO7 and a molecular weight of 513.63 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
PubChem CID102331957
Molecular FormulaC29H39NO7
Molecular Weight513.63 g/mol
Exact Mass513.27
IUPAC Nametert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
SMILESCC(C)(C)OC(=O)NC[C@H]1O[C@@H](C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H39NO7/c1-28(2,3)36-26(31)25-24(34-19-21-15-11-8-12-16-21)23(33-18-20-13-9-7-10-14-20)22(35-25)17-30-27(32)37-29(4,5)6/h7-16,22-25H,17-19H2,1-6H3,(H,30,32)/t22-,23-,24+,25-/m1/s1
InChIKeyPEHQJWZQRBPRDW-ZKGSSEMHSA-N
XLogP4.79
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,3S,4R,5S,6S)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356522
tert-butyl (2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 102356534
tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
CID 66555542
tert-butyl N-[[(2R,3R,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxycyclohexyl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]carbamate
CID 156903269
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl (2R,3R,4S,5S,6R,7R)-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-1,8-dioxaspiro[2.5]octane-2-carboxylate
CID 101168393
[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 11655172
tert-butyl 2-[(2R,3S,4R,5R,6R)-6-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]oxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetate
CID 102284391
N-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]acetamide
CID 155415771
[(3R,4S,6R)-2-methylidene-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 134883078
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
tert-butyl N-[[1-benzyl-6-cyano-3,4,5-tris(phenylmethoxy)piperidin-2-yl]methyl]carbamate
CID 59824361

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate (CID 102331957) is tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate is CC(C)(C)OC(=O)NC[C@H]1O[C@@H](C(=O)OC(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
The InChIKey is PEHQJWZQRBPRDW-ZKGSSEMHSA-N. The full InChI is InChI=1S/C29H39NO7/c1-28(2,3)36-26(31)25-24(34-19-21-15-11-8-12-16-21)23(33-18-20-13-9-7-10-14-20)22(35-25)17-30-27(32)37-29(4,5)6/h7-16,22-25H,17-19H2,1-6H3,(H,30,32)/t22-,23-,24+,25-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate?
tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate has a molecular weight of 513.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate is sourced from PubChem (CID 102331957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).