1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol

C22H30FNO5 — CID 145115667

IUPAC1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol
SMILESC=C/C=C(/O)C=C.CC(Cc1ccc(F)cc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4.C6H8O/c1-11(9-12-5-7-13(17)8-6-12)21-14(19)10-18-15(20)22-16(2,3)4;1-3-5-6(7)4-2/h5-8,11H,9-10H2,1-4H3,(H,18,20);3-5,7H,1-2H2/b;6-5+
InChIKeyRJOJOZKCFXCVLI-MXDQRGINSA-N
MW407.48 g/mol
LogP4.62
Rot. Bonds7

About 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol

1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol (PubChem CID 145115667) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol
PubChem CID145115667
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol
SMILESC=C/C=C(/O)C=C.CC(Cc1ccc(F)cc1)OC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO4.C6H8O/c1-11(9-12-5-7-13(17)8-6-12)21-14(19)10-18-15(20)22-16(2,3)4;1-3-5-6(7)4-2/h5-8,11H,9-10H2,1-4H3,(H,18,20);3-5,7H,1-2H2/b;6-5+
InChIKeyRJOJOZKCFXCVLI-MXDQRGINSA-N
XLogP4.62
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol 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

1-(3-methoxyphenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115605
[1-(2-chloro-4-fluorophenyl)-3-phenylpropan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 145115648
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
[(2S,3R)-3-(4-fluoro-2-methylphenyl)butan-2-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 139472872
tert-butyl N-[2-[[(2S)-1-amino-3-(4-fluorophenyl)-1-oxopropan-2-yl]-ethylamino]-2-oxoethyl]carbamate
CID 13001867
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl]phenyl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 11004906
4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159437367

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol?
The IUPAC name of 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol (CID 145115667) is 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol.
What is the SMILES notation for 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol?
The canonical SMILES for 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol is C=C/C=C(/O)C=C.CC(Cc1ccc(F)cc1)OC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol?
The InChIKey is RJOJOZKCFXCVLI-MXDQRGINSA-N. The full InChI is InChI=1S/C16H22FNO4.C6H8O/c1-11(9-12-5-7-13(17)8-6-12)21-14(19)10-18-15(20)22-16(2,3)4;1-3-5-6(7)4-2/h5-8,11H,9-10H2,1-4H3,(H,18,20);3-5,7H,1-2H2/b;6-5+.
What are the key properties of 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol?
1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol has a molecular weight of 407.48 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol is sourced from PubChem (CID 145115667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).