tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

C20H40N2O7Si — CID 11015797

IUPACtert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COC(N)=O
InChIInChI=1S/C20H40N2O7Si/c1-18(2,3)29-17(24)22-13(11-26-30(9,10)19(4,5)6)15-14(12-25-16(21)23)27-20(7,8)28-15/h13-15H,11-12H2,1-10H3,(H2,21,23)(H,22,24)/t13-,14+,15+/m1/s1
InChIKeyMFLKIEGSAZLGDO-ILXRZTDVSA-N
MW448.63 g/mol
LogP3.52
Rot. Bonds7

About tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate

tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (PubChem CID 11015797) has the molecular formula C20H40N2O7Si and a molecular weight of 448.63 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
PubChem CID11015797
Molecular FormulaC20H40N2O7Si
Molecular Weight448.63 g/mol
Exact Mass448.26
IUPAC Nametert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COC(N)=O
InChIInChI=1S/C20H40N2O7Si/c1-18(2,3)29-17(24)22-13(11-26-30(9,10)19(4,5)6)15-14(12-25-16(21)23)27-20(7,8)28-15/h13-15H,11-12H2,1-10H3,(H2,21,23)(H,22,24)/t13-,14+,15+/m1/s1
InChIKeyMFLKIEGSAZLGDO-ILXRZTDVSA-N
XLogP3.52
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(3aR,5S,6S,6aR)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 91496431
butyl N-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 90131790
tert-butyl N-[[(7S)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 173997338
tert-butyl N-[[(3aS,4R,7R)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 173997372
tert-butyl N-[[(3aS,4R,7R,7aR)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 174154668
tert-butyl N-[[(3aS,7R,7aR)-7-amino-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl]carbamate
CID 174154671
tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5R)-5-[(1R)-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate
CID 10526124
methyl (2S)-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10526805
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
tert-butyl N-[(3aS,4R,5R,6R,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]carbamate
CID 10792022
tert-butyl N-[(1S)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-iodoethyl]carbamate
CID 10951376
tert-butyl N-[(1R)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
CID 11058585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate (CID 11015797) is tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@H]1COC(N)=O.
What is the InChIKey of tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
The InChIKey is MFLKIEGSAZLGDO-ILXRZTDVSA-N. The full InChI is InChI=1S/C20H40N2O7Si/c1-18(2,3)29-17(24)22-13(11-26-30(9,10)19(4,5)6)15-14(12-25-16(21)23)27-20(7,8)28-15/h13-15H,11-12H2,1-10H3,(H2,21,23)(H,22,24)/t13-,14+,15+/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate?
tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate has a molecular weight of 448.63 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-(carbamoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]carbamate is sourced from PubChem (CID 11015797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).