methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

C21H20FNO4 — CID 99874962

IUPACmethyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20FNO4/c1-26-21(25)18-13-16(27-19-10-6-5-9-17(19)22)14-23(18)20(24)12-11-15-7-3-2-4-8-15/h2-12,16,18H,13-14H2,1H3/b12-11+/t16-,18-/m0/s1
InChIKeyPROZGHJCRBYFTF-BJICUUOASA-N
MW369.39 g/mol
LogP3.06
Rot. Bonds5

About methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (PubChem CID 99874962) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
PubChem CID99874962
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Namemethyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H20FNO4/c1-26-21(25)18-13-16(27-19-10-6-5-9-17(19)22)14-23(18)20(24)12-11-15-7-3-2-4-8-15/h2-12,16,18H,13-14H2,1H3/b12-11+/t16-,18-/m0/s1
InChIKeyPROZGHJCRBYFTF-BJICUUOASA-N
XLogP3.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R,4R)-4-(2-fluorophenoxy)-1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 99874961
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195
methyl (2R,4S)-4-(2-fluorophenoxy)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylate
CID 99875004
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
methyl (2R,4R)-1-[3-(benzenesulfonyl)propanoyl]-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875040
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312
methyl (2S,4S)-1-(2-cyclopentylsulfanylacetyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 99875107
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate (CID 99874962) is methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1C(=O)/C=C/c1ccccc1.
What is the InChIKey of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is PROZGHJCRBYFTF-BJICUUOASA-N. The full InChI is InChI=1S/C21H20FNO4/c1-26-21(25)18-13-16(27-19-10-6-5-9-17(19)22)14-23(18)20(24)12-11-15-7-3-2-4-8-15/h2-12,16,18H,13-14H2,1H3/b12-11+/t16-,18-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 369.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(2-fluorophenoxy)-1-[(E)-3-phenylprop-2-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99874962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).