[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C19H24F3NO5 — CID 23789359

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO5/c1-6-14(23-16(25)28-17(2,3)4)12-27-15(24)18(26-5,19(20,21)22)13-10-8-7-9-11-13/h6-11,14H,1,12H2,2-5H3,(H,23,25)/t14-,18+/m0/s1
InChIKeyOGDORNDMJCBVMA-KBXCAEBGSA-N
MW403.40 g/mol
LogP3.71
Rot. Bonds7

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23789359) has the molecular formula C19H24F3NO5 and a molecular weight of 403.40 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23789359
Molecular FormulaC19H24F3NO5
Molecular Weight403.40 g/mol
Exact Mass403.16
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H24F3NO5/c1-6-14(23-16(25)28-17(2,3)4)12-27-15(24)18(26-5,19(20,21)22)13-10-8-7-9-11-13/h6-11,14H,1,12H2,2-5H3,(H,23,25)/t14-,18+/m0/s1
InChIKeyOGDORNDMJCBVMA-KBXCAEBGSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10816443
[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10455846
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(2R,3S)-1-tert-butylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10721750
[(E,2S,3S)-5-methylidene-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,7-diphenylhept-6-en-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10393941
tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
CID 10480770
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2S)-2-(phenylmethoxycarbonylamino)pent-4-enoate
CID 11304649
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 10443257
[(3R,4S)-7,7-dimethoxy-3-methylhept-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11682853

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23789359) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C[C@@H](COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OGDORNDMJCBVMA-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H24F3NO5/c1-6-14(23-16(25)28-17(2,3)4)12-27-15(24)18(26-5,19(20,21)22)13-10-8-7-9-11-13/h6-11,14H,1,12H2,2-5H3,(H,23,25)/t14-,18+/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 403.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23789359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).