tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate

C17H33NO7 — CID 139206978

IUPACtert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate
SMILESCOCO[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)[C@H](C)CO
InChIInChI=1S/C17H33NO7/c1-11(8-19)14(22-10-21-7)13(12-9-23-17(5,6)24-12)18-15(20)25-16(2,3)4/h11-14,19H,8-10H2,1-7H3,(H,18,20)/t11-,12-,13-,14-/m1/s1
InChIKeyJMPWSOXHKCZDSP-AAVRWANBSA-N
MW363.45 g/mol
LogP1.65
Rot. Bonds8

About tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate

tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate (PubChem CID 139206978) has the molecular formula C17H33NO7 and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate
PubChem CID139206978
Molecular FormulaC17H33NO7
Molecular Weight363.45 g/mol
Exact Mass363.23
IUPAC Nametert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate
SMILESCOCO[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)[C@H](C)CO
InChIInChI=1S/C17H33NO7/c1-11(8-19)14(22-10-21-7)13(12-9-23-17(5,6)24-12)18-15(20)25-16(2,3)4/h11-14,19H,8-10H2,1-7H3,(H,18,20)/t11-,12-,13-,14-/m1/s1
InChIKeyJMPWSOXHKCZDSP-AAVRWANBSA-N
XLogP1.65
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S,3S,4S,5R)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
CID 135012252
tert-butyl N-[(2S,3S,4S,5S)-1-hydroxy-3,4,5-tris(methoxymethoxy)hept-6-yn-2-yl]carbamate
CID 135012309
tert-butyl N-[(1R,2R,3R,4R,5R)-2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]carbamate
CID 91987645
tert-butyl N-[(2S,3R)-2-(2-butoxyethyl)-4-hydroxyoxolan-3-yl]carbamate
CID 67592476
tert-butyl N-[(2S,5S)-4,5-dihydroxy-2-[(2R,5R)-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl]carbamate
CID 68302864
tert-butyl N-[(2S,3R,4R)-2-[(1R)-1,2-dibutoxyethyl]-4-hydroxyoxolan-3-yl]carbamate
CID 68345343
tert-butyl N-[(2S,3R)-3-hydroxy-4-methyl-1-[(2S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypentan-2-yl]carbamate
CID 71104362
tert-butyl N-[(1S,2R,3R,4R,5S)-2,3-dihydroxy-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octan-4-yl]carbamate
CID 171399908
tert-butyl N-[[(3aR,4R,7R,7aR)-7-amino-6-hydroxy-2,2,4-trimethyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 174154680
tert-butyl N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-yl]carbamate
CID 174274840
tert-butyl N-[(2S,3S)-5-hydroxy-2-[(1R)-1-hydroxyethyl]oxolan-3-yl]carbamate
CID 10610491
tert-butyl N-[(1R,2S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxypropyl]carbamate
CID 10717754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate (CID 139206978) is tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate is COCO[C@@H]([C@H](NC(=O)OC(C)(C)C)[C@H]1COC(C)(C)O1)[C@H](C)CO.
What is the InChIKey of tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate?
The InChIKey is JMPWSOXHKCZDSP-AAVRWANBSA-N. The full InChI is InChI=1S/C17H33NO7/c1-11(8-19)14(22-10-21-7)13(12-9-23-17(5,6)24-12)18-15(20)25-16(2,3)4/h11-14,19H,8-10H2,1-7H3,(H,18,20)/t11-,12-,13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate?
tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate has a molecular weight of 363.45 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-2-(methoxymethoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 139206978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).