methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate

C18H23NO6 — CID 70054750

IUPACmethyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)CCCC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C18H23NO6/c1-23-17(21)10-6-9-16(20)19-12-14(11-15(19)18(22)24-2)25-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyCFNWOZXDYKHHOB-LOACHALJSA-N
MW349.38 g/mol
LogP1.55
Rot. Bonds7

About methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate

methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate (PubChem CID 70054750) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate
PubChem CID70054750
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate
SMILESCOC(=O)CCCC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C18H23NO6/c1-23-17(21)10-6-9-16(20)19-12-14(11-15(19)18(22)24-2)25-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14?,15-/m0/s1
InChIKeyCFNWOZXDYKHHOB-LOACHALJSA-N
XLogP1.55
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate (CID 70054750) is methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate is COC(=O)CCCC(=O)N1CC(Oc2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate?
The InChIKey is CFNWOZXDYKHHOB-LOACHALJSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-17(21)10-6-9-16(20)19-12-14(11-15(19)18(22)24-2)25-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-12H2,1-2H3/t14?,15-/m0/s1.
What are the key properties of methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate?
methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 1.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(5-methoxy-5-oxopentanoyl)-4-phenoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 70054750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).