ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

C16H20ClNO4 — CID 67067542

IUPACethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20ClNO4/c1-5-21-14(19)9-7-11-6-8-12(17)13(10-11)18-15(20)22-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,20)
InChIKeyQPZIMHZHRZMOMD-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.26
Rot. Bonds4

About ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate

ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (PubChem CID 67067542) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
PubChem CID67067542
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Nameethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H20ClNO4/c1-5-21-14(19)9-7-11-6-8-12(17)13(10-11)18-15(20)22-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,20)
InChIKeyQPZIMHZHRZMOMD-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
ethyl (Z)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-2-yl]prop-2-enoate
CID 165145828
ethyl 3-(4-chloro-3-formylphenyl)prop-2-enoate
CID 169480260
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
ethyl (E)-3-[4-[[2-(2-chloroanilino)-2-oxoethyl]amino]phenyl]prop-2-enoate
CID 33168367
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pent-2-enoate
CID 11267155
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate (CID 67067542) is ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(Cl)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
The InChIKey is QPZIMHZHRZMOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO4/c1-5-21-14(19)9-7-11-6-8-12(17)13(10-11)18-15(20)22-16(2,3)4/h6-10H,5H2,1-4H3,(H,18,20).
What are the key properties of ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate?
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate has a molecular weight of 325.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 67067542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).