(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile

C21H34N2O4Si — CID 10501525

IUPAC(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O4Si/c1-20(2,3)28(6,7)25-15-18-19(27-21(4,5)26-18)17(13-22)23(24)14-16-11-9-8-10-12-16/h8-12,17-19,24H,14-15H2,1-7H3/t17-,18+,19+/m1/s1
InChIKeyJLLLHQUCIXOSSW-QYZOEREBSA-N
MW406.60 g/mol
LogP4.31
Rot. Bonds7

About (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile

(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile (PubChem CID 10501525) has the molecular formula C21H34N2O4Si and a molecular weight of 406.60 g/mol. Its IUPAC name is (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile
PubChem CID10501525
Molecular FormulaC21H34N2O4Si
Molecular Weight406.60 g/mol
Exact Mass406.23
IUPAC Name(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile
SMILESCC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C21H34N2O4Si/c1-20(2,3)28(6,7)25-15-18-19(27-21(4,5)26-18)17(13-22)23(24)14-16-11-9-8-10-12-16/h8-12,17-19,24H,14-15H2,1-7H3/t17-,18+,19+/m1/s1
InChIKeyJLLLHQUCIXOSSW-QYZOEREBSA-N
XLogP4.31
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(1R)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 44556522
(1S)-N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethoxyprop-2-en-1-amine
CID 102165175
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 10980531
(2S,3S)-2-[benzyl(tert-butyl)amino]-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxypropanenitrile
CID 11290509
[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-trimethylsilylprop-2-ynyl]hydroxylamine
CID 11809767
N-benzyl-N-[(2R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-en-2-yl]hydroxylamine
CID 12086243
[(4R,5S)-5-[(1S)-1-[benzyl(hydroxy)amino]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 24805375
2-[[2-Benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-3,6-dihydrooxazin-4-yl]oxy]ethyl-trimethylsilane
CID 72752641

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile?
The IUPAC name of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile (CID 10501525) is (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile.
What is the SMILES notation for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile?
The canonical SMILES for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile is CC1(C)O[C@@H]([C@@H](C#N)N(O)Cc2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile?
The InChIKey is JLLLHQUCIXOSSW-QYZOEREBSA-N. The full InChI is InChI=1S/C21H34N2O4Si/c1-20(2,3)28(6,7)25-15-18-19(27-21(4,5)26-18)17(13-22)23(24)14-16-11-9-8-10-12-16/h8-12,17-19,24H,14-15H2,1-7H3/t17-,18+,19+/m1/s1.
What are the key properties of (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile?
(2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile has a molecular weight of 406.60 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl(hydroxy)amino]-2-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetonitrile is sourced from PubChem (CID 10501525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).