ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate

C18H23NO4 — CID 170472266

IUPACethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6,8,10,12H,5,11,13H2,1-4H3,(H,19,21)
InChIKeyCCGSXDWCYIEUQN-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.02
Rot. Bonds4

About ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate

ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate (PubChem CID 170472266) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate.

Molecular Properties

Compound Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
PubChem CID170472266
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
SMILESCCOC(=O)CC#Cc1cccc(CNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H23NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6,8,10,12H,5,11,13H2,1-4H3,(H,19,21)
InChIKeyCCGSXDWCYIEUQN-UHFFFAOYSA-N
XLogP3.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2-methoxy-2-oxoethyl)phenyl]but-3-ynoate
CID 170471802
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
ethyl 2-methyl-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 58009613
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
ethyl 4-(3-sulfanylphenyl)but-3-ynoate
CID 170470653
ethyl 4-(3-ethynylphenyl)but-3-ynoate
CID 170470783
tert-butyl N-[3-[3-(3-phenylprop-1-ynyl)phenyl]propyl]carbamate
CID 66628868
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate?
The IUPAC name of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate (CID 170472266) is ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate.
What is the SMILES notation for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate?
The canonical SMILES for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate is CCOC(=O)CC#Cc1cccc(CNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate?
The InChIKey is CCGSXDWCYIEUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-5-22-16(20)11-7-9-14-8-6-10-15(12-14)13-19-17(21)23-18(2,3)4/h6,8,10,12H,5,11,13H2,1-4H3,(H,19,21).
What are the key properties of ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate?
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate has a molecular weight of 317.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate is sourced from PubChem (CID 170472266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).