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

C20H35NO3Si — CID 11559649

IUPACN-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H35NO3Si/c1-19(2,3)25(6,7)22-15-18-17(23-20(4,5)24-18)14-21-13-16-11-9-8-10-12-16/h8-12,17-18,21H,13-15H2,1-7H3/t17-,18+/m0/s1
InChIKeyQFVUKNYJJQEXNB-ZWKOTPCHSA-N
MW365.59 g/mol
LogP4.32
Rot. Bonds7

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

N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 11559649) has the molecular formula C20H35NO3Si and a molecular weight of 365.59 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
PubChem CID11559649
Molecular FormulaC20H35NO3Si
Molecular Weight365.59 g/mol
Exact Mass365.24
IUPAC NameN-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C20H35NO3Si/c1-19(2,3)25(6,7)22-15-18-17(23-20(4,5)24-18)14-21-13-16-11-9-8-10-12-16/h8-12,17-18,21H,13-15H2,1-7H3/t17-,18+/m0/s1
InChIKeyQFVUKNYJJQEXNB-ZWKOTPCHSA-N
XLogP4.32
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.59
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (CID 11559649) is N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is CC1(C)O[C@@H](CNCc2ccccc2)[C@@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is QFVUKNYJJQEXNB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H35NO3Si/c1-19(2,3)25(6,7)22-15-18-17(23-20(4,5)24-18)14-21-13-16-11-9-8-10-12-16/h8-12,17-18,21H,13-15H2,1-7H3/t17-,18+/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 365.59 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 11559649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).