oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate

C23H32FN5O5 — CID 141260242

IUPACoxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
SMILESO=C(NC[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1)OC1CCCCO1
InChIInChI=1S/C23H32FN5O5/c24-17-12-18(21(30)27-19-7-4-9-26-28-19)29(14-17)22(31)16(11-15-5-3-6-15)13-25-23(32)34-20-8-1-2-10-33-20/h4,7,9,15-18,20H,1-3,5-6,8,10-14H2,(H,25,32)(H,27,28,30)/t16-,17-,18+,20?/m1/s1
InChIKeyZQZCBLWXHGEBNO-FFELKDMISA-N
MW477.54 g/mol
LogP2.41
Rot. Bonds8

About oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate

oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 141260242) has the molecular formula C23H32FN5O5 and a molecular weight of 477.54 g/mol. Its IUPAC name is oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nameoxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
PubChem CID141260242
Molecular FormulaC23H32FN5O5
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Nameoxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
SMILESO=C(NC[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1)OC1CCCCO1
InChIInChI=1S/C23H32FN5O5/c24-17-12-18(21(30)27-19-7-4-9-26-28-19)29(14-17)22(31)16(11-15-5-3-6-15)13-25-23(32)34-20-8-1-2-10-33-20/h4,7,9,15-18,20H,1-3,5-6,8,10-14H2,(H,25,32)(H,27,28,30)/t16-,17-,18+,20?/m1/s1
InChIKeyZQZCBLWXHGEBNO-FFELKDMISA-N
XLogP2.41
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate (CID 141260242) is oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate is O=C(NC[C@@H](CC1CCC1)C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1cccnn1)OC1CCCCO1.
What is the InChIKey of oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is ZQZCBLWXHGEBNO-FFELKDMISA-N. The full InChI is InChI=1S/C23H32FN5O5/c24-17-12-18(21(30)27-19-7-4-9-26-28-19)29(14-17)22(31)16(11-15-5-3-6-15)13-25-23(32)34-20-8-1-2-10-33-20/h4,7,9,15-18,20H,1-3,5-6,8,10-14H2,(H,25,32)(H,27,28,30)/t16-,17-,18+,20?/m1/s1.
What are the key properties of oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate?
oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 477.54 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl N-[(2R)-2-(cyclobutylmethyl)-3-[(2S,4R)-4-fluoro-2-(pyridazin-3-ylcarbamoyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 141260242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).