(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine

C25H41NO3Si — CID 11407802

IUPAC(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine
SMILESC=CCC(NCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C25H41NO3Si/c1-10-15-20(26-18-19-16-13-12-14-17-19)22(29-30(8,9)24(3,4)5)23-21(11-2)27-25(6,7)28-23/h10-14,16-17,20-23,26H,1-2,15,18H2,3-9H3/t20?,21-,22-,23-/m0/s1
InChIKeyFMPUDEURNDYVBR-KVROEHFOSA-N
MW431.69 g/mol
LogP5.82
Rot. Bonds10

About (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine

(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine (PubChem CID 11407802) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine.

Molecular Properties

Compound Name(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine
PubChem CID11407802
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Name(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine
SMILESC=CCC(NCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C25H41NO3Si/c1-10-15-20(26-18-19-16-13-12-14-17-19)22(29-30(8,9)24(3,4)5)23-21(11-2)27-25(6,7)28-23/h10-14,16-17,20-23,26H,1-2,15,18H2,3-9H3/t20?,21-,22-,23-/m0/s1
InChIKeyFMPUDEURNDYVBR-KVROEHFOSA-N
XLogP5.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-1-phenylmethoxypentan-2-amine
CID 390833
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(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
(1S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-amine
CID 390822
N-benzyl-1-benzyloxy-1-(2,2-dimethyl-1,3-dioxolan-4-yl)pent-4-en-2-amine
CID 496412
(4R,5S)-N-benzyl-4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypentadecyl]-2,2-dimethyl-1,3-dioxan-5-amine
CID 11497779
N-benzyl-1-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
CID 11559649
(1S,2R,3S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-N-[(1R)-1-phenylethyl]-1-phenylmethoxypent-4-en-2-amine
CID 11845196
(1R,2R)-2-(benzylamino)-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propane-1,3-diol
CID 14704936
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-[(1S)-1-phenylethyl]but-3-en-1-amine
CID 56651053
(E,1S,2S)-2-(tert-butylamino)-1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylbut-3-en-1-ol
CID 71499784

Frequently Asked Questions

What is the IUPAC name of (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine?
The IUPAC name of (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine (CID 11407802) is (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine.
What is the SMILES notation for (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine?
The canonical SMILES for (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine is C=CCC(NCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine?
The InChIKey is FMPUDEURNDYVBR-KVROEHFOSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-10-15-20(26-18-19-16-13-12-14-17-19)22(29-30(8,9)24(3,4)5)23-21(11-2)27-25(6,7)28-23/h10-14,16-17,20-23,26H,1-2,15,18H2,3-9H3/t20?,21-,22-,23-/m0/s1.
What are the key properties of (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine?
(1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine has a molecular weight of 431.69 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-benzyl-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-amine is sourced from PubChem (CID 11407802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).