tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate

C15H20FNO3 — CID 139051109

IUPACtert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-5-12(17-14(19)20-15(2,3)4)13(18)10-6-8-11(16)9-7-10/h5-9,12-13,18H,1H2,2-4H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyFFVLZRDQGCAGMH-QWHCGFSZSA-N
MW281.33 g/mol
LogP2.94
Rot. Bonds4

About tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate (PubChem CID 139051109) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate
PubChem CID139051109
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Nametert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate
SMILESC=C[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(F)cc1
InChIInChI=1S/C15H20FNO3/c1-5-12(17-14(19)20-15(2,3)4)13(18)10-6-8-11(16)9-7-10/h5-9,12-13,18H,1H2,2-4H3,(H,17,19)/t12-,13+/m0/s1
InChIKeyFFVLZRDQGCAGMH-QWHCGFSZSA-N
XLogP2.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate (CID 139051109) is tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate is C=C[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
The InChIKey is FFVLZRDQGCAGMH-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-5-12(17-14(19)20-15(2,3)4)13(18)10-6-8-11(16)9-7-10/h5-9,12-13,18H,1H2,2-4H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate has a molecular weight of 281.33 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxybut-3-en-2-yl]carbamate is sourced from PubChem (CID 139051109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).