ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate

C19H27NO4 — CID 18322978

IUPACethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate
SMILESCCOC(=O)C/C(=C/CCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-5-23-17(21)14-16(15-10-7-6-8-11-15)12-9-13-20-18(22)24-19(2,3)4/h6-8,10-12H,5,9,13-14H2,1-4H3,(H,20,22)/b16-12-
InChIKeyLMVTWOKKNPZCBN-VBKFSLOCSA-N
MW333.43 g/mol
LogP3.94
Rot. Bonds7

About ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate

ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate (PubChem CID 18322978) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate
PubChem CID18322978
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nameethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate
SMILESCCOC(=O)C/C(=C/CCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H27NO4/c1-5-23-17(21)14-16(15-10-7-6-8-11-15)12-9-13-20-18(22)24-19(2,3)4/h6-8,10-12H,5,9,13-14H2,1-4H3,(H,20,22)/b16-12-
InChIKeyLMVTWOKKNPZCBN-VBKFSLOCSA-N
XLogP3.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enyl] benzoate
CID 135032657
ethyl (Z)-3-phenylpent-3-enoate
CID 134988020
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 15933116
tert-butyl N-[4-(2-benzoylhydrazinyl)-4-oxobutyl]carbamate
CID 9471691
ethyl 4-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoate
CID 170491355
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960
[(E)-3-phenylprop-2-enyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 5386708
ethyl (2E,4E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-phenylpenta-2,4-dienoate
CID 11587986
CID 6332799
CID 6332799
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzene-1,3-dicarboxylic acid
CID 170491283
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-phenylpentanoate
CID 91612546

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate?
The IUPAC name of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate (CID 18322978) is ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate.
What is the SMILES notation for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate?
The canonical SMILES for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate is CCOC(=O)C/C(=C/CCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate?
The InChIKey is LMVTWOKKNPZCBN-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-23-17(21)14-16(15-10-7-6-8-11-15)12-9-13-20-18(22)24-19(2,3)4/h6-8,10-12H,5,9,13-14H2,1-4H3,(H,20,22)/b16-12-.
What are the key properties of ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate?
ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylhex-3-enoate is sourced from PubChem (CID 18322978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).