N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine

C24H39NO4Si — CID 135062660

IUPACN-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)OC[C@H](C(C2=CCCCO2)N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)30(6,7)29-25(17-19-13-9-8-10-14-19)22(20-15-11-12-16-26-20)21-18-27-24(4,5)28-21/h8-10,13-15,21-22H,11-12,16-18H2,1-7H3/t21-,22?/m1/s1
InChIKeyQKJSXXHDZXFRIB-ZMFCMNQTSA-N
MW433.67 g/mol
LogP5.64
Rot. Bonds7

About N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine

N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 135062660) has the molecular formula C24H39NO4Si and a molecular weight of 433.67 g/mol. Its IUPAC name is N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
PubChem CID135062660
Molecular FormulaC24H39NO4Si
Molecular Weight433.67 g/mol
Exact Mass433.26
IUPAC NameN-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)OC[C@H](C(C2=CCCCO2)N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C24H39NO4Si/c1-23(2,3)30(6,7)29-25(17-19-13-9-8-10-14-19)22(20-15-11-12-16-26-20)21-18-27-24(4,5)28-21/h8-10,13-15,21-22H,11-12,16-18H2,1-7H3/t21-,22?/m1/s1
InChIKeyQKJSXXHDZXFRIB-ZMFCMNQTSA-N
XLogP5.64
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.67
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-ethenyl-4,4-dimethoxy-3,7-dihydrooxazepine
CID 12166714
(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
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
(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
[(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,6-dihydrooxazin-4-yl] diethyl phosphate
CID 135011066
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
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11065282
N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl]hydroxylamine
CID 11076292

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (CID 135062660) is N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is CC1(C)OC[C@H](C(C2=CCCCO2)N(Cc2ccccc2)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is QKJSXXHDZXFRIB-ZMFCMNQTSA-N. The full InChI is InChI=1S/C24H39NO4Si/c1-23(2,3)30(6,7)29-25(17-19-13-9-8-10-14-19)22(20-15-11-12-16-26-20)21-18-27-24(4,5)28-21/h8-10,13-15,21-22H,11-12,16-18H2,1-7H3/t21-,22?/m1/s1.
What are the key properties of N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 433.67 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dihydro-2H-pyran-6-yl)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 135062660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).