methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

C29H30FN3O5 — CID 69333380

IUPACmethyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C29H30FN3O5/c1-19-17-20(10-15-24(19)32-29(36)31-22-7-4-3-5-8-22)18-26(34)33-16-6-9-25(33)27(30)38-23-13-11-21(12-14-23)28(35)37-2/h3-5,7-8,10-15,17,25,27H,6,9,16,18H2,1-2H3,(H2,31,32,36)/t25-,27?/m0/s1
InChIKeySTUNUAVFAJOKFS-PVCWFJFTSA-N
MW519.57 g/mol
LogP5.33
Rot. Bonds8

About methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate

methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (PubChem CID 69333380) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
PubChem CID69333380
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Namemethyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OC(F)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3)c(C)c2)cc1
InChIInChI=1S/C29H30FN3O5/c1-19-17-20(10-15-24(19)32-29(36)31-22-7-4-3-5-8-22)18-26(34)33-16-6-9-25(33)27(30)38-23-13-11-21(12-14-23)28(35)37-2/h3-5,7-8,10-15,17,25,27H,6,9,16,18H2,1-2H3,(H2,31,32,36)/t25-,27?/m0/s1
InChIKeySTUNUAVFAJOKFS-PVCWFJFTSA-N
XLogP5.33
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 20737837
methyl 4-[[(2S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methylphenyl]acetyl]-2-fluoropyrrolidin-2-yl]methoxy]benzoate
CID 69332906
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
dimethyl 4-[[(2S)-1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzene-1,3-dicarboxylate
CID 86595077
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095
4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 23512003
methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
CID 23497296
ethyl 3-methoxy-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate
CID 91051404
methyl 4-[1-fluoro-2-oxo-3-[4-(phenylcarbamoylamino)phenyl]-1-pyrrolidin-1-ylpropoxy]benzoate
CID 23512482
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710
4-[[3-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,3-thiazolidin-4-yl]methoxy]benzoic acid
CID 23512093
S-methyl 3-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methyl]benzenecarbothioate
CID 87787509

Frequently Asked Questions

What is the IUPAC name of methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate (CID 69333380) is methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is COC(=O)c1ccc(OC(F)[C@@H]2CCCN2C(=O)Cc2ccc(NC(=O)Nc3ccccc3)c(C)c2)cc1.
What is the InChIKey of methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
The InChIKey is STUNUAVFAJOKFS-PVCWFJFTSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-19-17-20(10-15-24(19)32-29(36)31-22-7-4-3-5-8-22)18-26(34)33-16-6-9-25(33)27(30)38-23-13-11-21(12-14-23)28(35)37-2/h3-5,7-8,10-15,17,25,27H,6,9,16,18H2,1-2H3,(H2,31,32,36)/t25-,27?/m0/s1.
What are the key properties of methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate?
methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate has a molecular weight of 519.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[fluoro-[(2S)-1-[2-[3-methyl-4-(phenylcarbamoylamino)phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoate is sourced from PubChem (CID 69333380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).