propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

C28H37FN4O4 — CID 66822079

IUPACpropan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)nc2)CC1
InChIInChI=1S/C28H37FN4O4/c1-19(2)37-28(35)33-13-9-20(10-14-33)18-36-23-7-8-26(31-17-23)22-6-5-21(24(29)15-22)16-25(30)27(34)32-11-3-4-12-32/h5-8,15,17,19-20,25H,3-4,9-14,16,18,30H2,1-2H3
InChIKeyAVRGKWPNRHXERH-UHFFFAOYSA-N
MW512.63 g/mol
LogP4.02
Rot. Bonds8

About propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate

propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 66822079) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
PubChem CID66822079
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Namepropan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)nc2)CC1
InChIInChI=1S/C28H37FN4O4/c1-19(2)37-28(35)33-13-9-20(10-14-33)18-36-23-7-8-26(31-17-23)22-6-5-21(24(29)15-22)16-25(30)27(34)32-11-3-4-12-32/h5-8,15,17,19-20,25H,3-4,9-14,16,18,30H2,1-2H3
InChIKeyAVRGKWPNRHXERH-UHFFFAOYSA-N
XLogP4.02
TPSA97.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate (CID 66822079) is propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(CC(N)C(=O)N4CCCC4)c(F)c3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is AVRGKWPNRHXERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-19(2)37-28(35)33-13-9-20(10-14-33)18-36-23-7-8-26(31-17-23)22-6-5-21(24(29)15-22)16-25(30)27(34)32-11-3-4-12-32/h5-8,15,17,19-20,25H,3-4,9-14,16,18,30H2,1-2H3.
What are the key properties of propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate?
propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[6-[4-(2-amino-3-oxo-3-pyrrolidin-1-ylpropyl)-3-fluorophenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 66822079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).