tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate

C20H30N2O6 — CID 66555542

IUPACtert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
SMILESCO[C@H]1[C@H](OC)[C@H](C(=O)NCc2ccccc2)O[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(24)22-12-14-15(25-4)16(26-5)17(27-14)18(23)21-11-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t14-,15-,16+,17-/m1/s1
InChIKeyKNHGVLKQPRHHIB-WCXIOVBPSA-N
MW394.47 g/mol
LogP1.62
Rot. Bonds7

About tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate

tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate (PubChem CID 66555542) has the molecular formula C20H30N2O6 and a molecular weight of 394.47 g/mol. Its IUPAC name is tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
PubChem CID66555542
Molecular FormulaC20H30N2O6
Molecular Weight394.47 g/mol
Exact Mass394.21
IUPAC Nametert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate
SMILESCO[C@H]1[C@H](OC)[C@H](C(=O)NCc2ccccc2)O[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O6/c1-20(2,3)28-19(24)22-12-14-15(25-4)16(26-5)17(27-14)18(23)21-11-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t14-,15-,16+,17-/m1/s1
InChIKeyKNHGVLKQPRHHIB-WCXIOVBPSA-N
XLogP1.62
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl (2R,3S,4R,5R)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4-bis(phenylmethoxy)oxolane-2-carboxylate
CID 102331957
tert-butyl N-[(3R,4S,5S)-1-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methylamino]-3-hydroxy-5-methyl-1-oxoheptan-4-yl]-N-methylcarbamate;2,2,2-trifluoroacetic acid
CID 66556720
methyl 3-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]methyl]oxane-2-carbonyl]amino]propanoate
CID 10772412
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
(2R,3R)-N-benzyl-3-(4-methoxyphenyl)oxirane-2-carboxamide
CID 135481416
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate (CID 66555542) is tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate is CO[C@H]1[C@H](OC)[C@H](C(=O)NCc2ccccc2)O[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate?
The InChIKey is KNHGVLKQPRHHIB-WCXIOVBPSA-N. The full InChI is InChI=1S/C20H30N2O6/c1-20(2,3)28-19(24)22-12-14-15(25-4)16(26-5)17(27-14)18(23)21-11-13-9-7-6-8-10-13/h6-10,14-17H,11-12H2,1-5H3,(H,21,23)(H,22,24)/t14-,15-,16+,17-/m1/s1.
What are the key properties of tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate?
tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate has a molecular weight of 394.47 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R,3R,4S,5R)-5-(benzylcarbamoyl)-3,4-dimethoxyoxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 66555542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).