ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate

C16H22F3NO4 — CID 177455703

IUPACethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate
SMILESCCOC(=O)/C=C(/C#CCCCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-5-23-13(21)11-12(16(17,18)19)9-7-6-8-10-20-14(22)24-15(2,3)4/h11H,5-6,8,10H2,1-4H3,(H,20,22)/b12-11-
InChIKeyWSLGIVROQWRBMN-QXMHVHEDSA-N
MW349.35 g/mol
LogP3.35
Rot. Bonds5

About ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate

ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate (PubChem CID 177455703) has the molecular formula C16H22F3NO4 and a molecular weight of 349.35 g/mol. Its IUPAC name is ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate.

Molecular Properties

Compound Nameethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate
PubChem CID177455703
Molecular FormulaC16H22F3NO4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Nameethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate
SMILESCCOC(=O)/C=C(/C#CCCCNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C16H22F3NO4/c1-5-23-13(21)11-12(16(17,18)19)9-7-6-8-10-20-14(22)24-15(2,3)4/h11H,5-6,8,10H2,1-4H3,(H,20,22)/b12-11-
InChIKeyWSLGIVROQWRBMN-QXMHVHEDSA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 165352188
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908
tert-butyl N-(6-methylhept-4-ynyl)carbamate
CID 155402013
tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate
CID 155407048
tert-butyl N-(5-aminopent-2-ynyl)carbamate
CID 86698555
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963
tert-butyl N-butylcarbamate;methane
CID 153346289
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[3-(pent-4-ynylamino)propyl]carbamate
CID 107095077
tert-butyl N-[3-[diethoxy(hydroxy)silyl]propyl]carbamate
CID 123298664
ethyl (2S)-2-hydroxy-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]propanoate
CID 175475668
ethyl (2E,4E,6E)-9-[(2-methylpropan-2-yl)oxycarbonylamino]nona-2,4,6-trienoate
CID 71600473

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate?
The IUPAC name of ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate (CID 177455703) is ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate.
What is the SMILES notation for ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate?
The canonical SMILES for ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate is CCOC(=O)/C=C(/C#CCCCNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate?
The InChIKey is WSLGIVROQWRBMN-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H22F3NO4/c1-5-23-13(21)11-12(16(17,18)19)9-7-6-8-10-20-14(22)24-15(2,3)4/h11H,5-6,8,10H2,1-4H3,(H,20,22)/b12-11-.
What are the key properties of ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate?
ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate has a molecular weight of 349.35 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)oct-2-en-4-ynoate is sourced from PubChem (CID 177455703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).