methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate

C21H29FN2O5 — CID 69385983

IUPACmethyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCCCCNC(=O)COCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O5/c1-28-21(27)18-6-5-13-24(18)20(26)7-3-2-4-12-23-19(25)15-29-14-16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-15H2,1H3,(H,23,25)
InChIKeyPSNIFHDMEFSXFM-UHFFFAOYSA-N
MW408.47 g/mol
LogP2.18
Rot. Bonds11

About methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate

methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 69385983) has the molecular formula C21H29FN2O5 and a molecular weight of 408.47 g/mol. Its IUPAC name is methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID69385983
Molecular FormulaC21H29FN2O5
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Namemethyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)CCCCCNC(=O)COCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O5/c1-28-21(27)18-6-5-13-24(18)20(26)7-3-2-4-12-23-19(25)15-29-14-16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-15H2,1H3,(H,23,25)
InChIKeyPSNIFHDMEFSXFM-UHFFFAOYSA-N
XLogP2.18
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate (CID 69385983) is methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)CCCCCNC(=O)COCc1ccc(F)cc1.
What is the InChIKey of methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PSNIFHDMEFSXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O5/c1-28-21(27)18-6-5-13-24(18)20(26)7-3-2-4-12-23-19(25)15-29-14-16-8-10-17(22)11-9-16/h8-11,18H,2-7,12-15H2,1H3,(H,23,25).
What are the key properties of methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate?
methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 2.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[6-[[2-[(4-fluorophenyl)methoxy]acetyl]amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 69385983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).