ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

C17H22FNO4 — CID 135064107

IUPACethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-6-22-15(20)11(2)14(12-7-9-13(18)10-8-12)19-16(21)23-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3,(H,19,21)/t14-/m0/s1
InChIKeyBMAMQVRKFGMJJP-AWEZNQCLSA-N
MW323.36 g/mol
LogP3.51
Rot. Bonds5

About ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate

ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (PubChem CID 135064107) has the molecular formula C17H22FNO4 and a molecular weight of 323.36 g/mol. Its IUPAC name is ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
PubChem CID135064107
Molecular FormulaC17H22FNO4
Molecular Weight323.36 g/mol
Exact Mass323.15
IUPAC Nameethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H22FNO4/c1-6-22-15(20)11(2)14(12-7-9-13(18)10-8-12)19-16(21)23-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3,(H,19,21)/t14-/m0/s1
InChIKeyBMAMQVRKFGMJJP-AWEZNQCLSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate (CID 135064107) is ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is C=C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
The InChIKey is BMAMQVRKFGMJJP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22FNO4/c1-6-22-15(20)11(2)14(12-7-9-13(18)10-8-12)19-16(21)23-17(3,4)5/h7-10,14H,2,6H2,1,3-5H3,(H,19,21)/t14-/m0/s1.
What are the key properties of ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate?
ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate has a molecular weight of 323.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 135064107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).