(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

C19H26FN3O2 — CID 124738333

IUPAC(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CN2CCC[C@H]2CO1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)18-4-2-10-23(18)19(24)21-11-17-12-22-9-1-3-16(22)13-25-17/h5-8,16-18H,1-4,9-13H2,(H,21,24)/t16-,17+,18-/m0/s1
InChIKeyQSVFISJJLANJEF-KSZLIROESA-N
MW347.43 g/mol
LogP2.54
Rot. Bonds3

About (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide

(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 124738333) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
PubChem CID124738333
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CN2CCC[C@H]2CO1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)18-4-2-10-23(18)19(24)21-11-17-12-22-9-1-3-16(22)13-25-17/h5-8,16-18H,1-4,9-13H2,(H,21,24)/t16-,17+,18-/m0/s1
InChIKeyQSVFISJJLANJEF-KSZLIROESA-N
XLogP2.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide (CID 124738333) is (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide is O=C(NC[C@@H]1CN2CCC[C@H]2CO1)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is QSVFISJJLANJEF-KSZLIROESA-N. The full InChI is InChI=1S/C19H26FN3O2/c20-15-7-5-14(6-8-15)18-4-2-10-23(18)19(24)21-11-17-12-22-9-1-3-16(22)13-25-17/h5-8,16-18H,1-4,9-13H2,(H,21,24)/t16-,17+,18-/m0/s1.
What are the key properties of (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide?
(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 347.43 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124738333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).