methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate

C21H23FN2O4 — CID 16758994

IUPACmethyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-
InChIKeyLDPHRVOBSVMZMR-JXAWBTAJSA-N
MW386.42 g/mol
LogP3.46
Rot. Bonds7

About methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate

methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate (PubChem CID 16758994) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
PubChem CID16758994
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Namemethyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
SMILESCOC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-
InChIKeyLDPHRVOBSVMZMR-JXAWBTAJSA-N
XLogP3.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The IUPAC name of methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate (CID 16758994) is methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The canonical SMILES for methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate is COC(=O)NC(/C(C(=O)OC)=C(\C)NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
The InChIKey is LDPHRVOBSVMZMR-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-14(23-13-15-7-5-4-6-8-15)18(20(25)27-2)19(24-21(26)28-3)16-9-11-17(22)12-10-16/h4-12,19,23H,13H2,1-3H3,(H,24,26)/b18-14-.
What are the key properties of methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate?
methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate has a molecular weight of 386.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(benzylamino)-2-[(4-fluorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate is sourced from PubChem (CID 16758994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).