methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate

C25H32FN3O5 — CID 134233420

IUPACmethyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(O)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2
InChIInChI=1S/C25H32FN3O5/c1-15(2)22(16-6-8-17(26)9-7-16)27-23(30)20-13-18(21-14-34-12-11-28(20)21)24(31)29-10-4-5-19(29)25(32)33-3/h6-9,13,15,19,22,24,31H,4-5,10-12,14H2,1-3H3,(H,27,30)/t19-,22-,24?/m1/s1
InChIKeyTXTQXNKSYHEKND-NKHNCIPHSA-N
MW473.55 g/mol
LogP2.91
Rot. Bonds7

About methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate

methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate (PubChem CID 134233420) has the molecular formula C25H32FN3O5 and a molecular weight of 473.55 g/mol. Its IUPAC name is methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate
PubChem CID134233420
Molecular FormulaC25H32FN3O5
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Namemethyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1C(O)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2
InChIInChI=1S/C25H32FN3O5/c1-15(2)22(16-6-8-17(26)9-7-16)27-23(30)20-13-18(21-14-34-12-11-28(20)21)24(31)29-10-4-5-19(29)25(32)33-3/h6-9,13,15,19,22,24,31H,4-5,10-12,14H2,1-3H3,(H,27,30)/t19-,22-,24?/m1/s1
InChIKeyTXTQXNKSYHEKND-NKHNCIPHSA-N
XLogP2.91
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate (CID 134233420) is methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(O)c1cc(C(=O)N[C@@H](c2ccc(F)cc2)C(C)C)n2c1COCC2.
What is the InChIKey of methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate?
The InChIKey is TXTQXNKSYHEKND-NKHNCIPHSA-N. The full InChI is InChI=1S/C25H32FN3O5/c1-15(2)22(16-6-8-17(26)9-7-16)27-23(30)20-13-18(21-14-34-12-11-28(20)21)24(31)29-10-4-5-19(29)25(32)33-3/h6-9,13,15,19,22,24,31H,4-5,10-12,14H2,1-3H3,(H,27,30)/t19-,22-,24?/m1/s1.
What are the key properties of methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate?
methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate has a molecular weight of 473.55 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[[6-[[(1R)-1-(4-fluorophenyl)-2-methylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl]-hydroxymethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).