methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate

C14H22F3NO4 — CID 5461791

IUPACmethyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C(/[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-8(11(19)21-6)7-10(14(15,16)17)9(2)18-12(20)22-13(3,4)5/h7-9H,1-6H3,(H,18,20)/b10-7-/t8-,9+/m1/s1
InChIKeyCBROOKWMFVFAAQ-GYDIXIQSSA-N
MW325.33 g/mol
LogP3.20
Rot. Bonds4

About methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate

methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate (PubChem CID 5461791) has the molecular formula C14H22F3NO4 and a molecular weight of 325.33 g/mol. Its IUPAC name is methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate.

Molecular Properties

Compound Namemethyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
PubChem CID5461791
Molecular FormulaC14H22F3NO4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Namemethyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
SMILESCOC(=O)[C@H](C)/C=C(/[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22F3NO4/c1-8(11(19)21-6)7-10(14(15,16)17)9(2)18-12(20)22-13(3,4)5/h7-9H,1-6H3,(H,18,20)/b10-7-/t8-,9+/m1/s1
InChIKeyCBROOKWMFVFAAQ-GYDIXIQSSA-N
XLogP3.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate with MolForge

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Related Compounds

methyl (E,2R,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoate
CID 10355838
tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
4-fluoro-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]hex-3-enoic acid
CID 87772629
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
methyl 2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
CID 87730682
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoate
CID 5191446
methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134863080

Frequently Asked Questions

What is the IUPAC name of methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate?
The IUPAC name of methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate (CID 5461791) is methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate.
What is the SMILES notation for methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate?
The canonical SMILES for methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate is COC(=O)[C@H](C)/C=C(/[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate?
The InChIKey is CBROOKWMFVFAAQ-GYDIXIQSSA-N. The full InChI is InChI=1S/C14H22F3NO4/c1-8(11(19)21-6)7-10(14(15,16)17)9(2)18-12(20)22-13(3,4)5/h7-9H,1-6H3,(H,18,20)/b10-7-/t8-,9+/m1/s1.
What are the key properties of methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate?
methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate has a molecular weight of 325.33 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate is sourced from PubChem (CID 5461791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).