(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine

C19H30FNOSi — CID 134813839

IUPAC(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine
SMILESC=C[C@H](N[C@H](C)c1ccc(F)cc1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30FNOSi/c1-9-18(15(3)22-23(7,8)19(4,5)6)21-14(2)16-10-12-17(20)13-11-16/h9-14,18,21H,1,3H2,2,4-8H3/t14-,18+/m1/s1
InChIKeySRCJPFCGMCMEII-KDOFPFPSSA-N
MW335.54 g/mol
LogP5.57
Rot. Bonds7

About (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine

(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine (PubChem CID 134813839) has the molecular formula C19H30FNOSi and a molecular weight of 335.54 g/mol. Its IUPAC name is (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine.

Molecular Properties

Compound Name(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine
PubChem CID134813839
Molecular FormulaC19H30FNOSi
Molecular Weight335.54 g/mol
Exact Mass335.21
IUPAC Name(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine
SMILESC=C[C@H](N[C@H](C)c1ccc(F)cc1)C(=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30FNOSi/c1-9-18(15(3)22-23(7,8)19(4,5)6)21-14(2)16-10-12-17(20)13-11-16/h9-14,18,21H,1,3H2,2,4-8H3/t14-,18+/m1/s1
InChIKeySRCJPFCGMCMEII-KDOFPFPSSA-N
XLogP5.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.54
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine?
The IUPAC name of (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine (CID 134813839) is (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine.
What is the SMILES notation for (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine?
The canonical SMILES for (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine is C=C[C@H](N[C@H](C)c1ccc(F)cc1)C(=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine?
The InChIKey is SRCJPFCGMCMEII-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H30FNOSi/c1-9-18(15(3)22-23(7,8)19(4,5)6)21-14(2)16-10-12-17(20)13-11-16/h9-14,18,21H,1,3H2,2,4-8H3/t14-,18+/m1/s1.
What are the key properties of (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine?
(3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine has a molecular weight of 335.54 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[(1R)-1-(4-fluorophenyl)ethyl]penta-1,4-dien-3-amine is sourced from PubChem (CID 134813839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).