(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

C24H31F3N4O5 — CID 171924338

IUPAC(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCC[C@@H](N)c1cnc(OC)c(C(F)(F)F)c1.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2
InChIInChI=1S/C14H18N2O4.C10H13F3N2O/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-3-8(14)6-4-7(10(11,12)13)9(16-2)15-5-6/h7,9H,2-6,8H2,1H3,(H,18,19);4-5,8H,3,14H2,1-2H3/t9-;8-/m01/s1
InChIKeyIQPYONUWDWPQED-CRKQZGGQSA-N
MW512.53 g/mol
LogP3.86
Rot. Bonds5

About (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid

(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (PubChem CID 171924338) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.

Molecular Properties

Compound Name(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
PubChem CID171924338
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC Name(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
SMILESCC[C@@H](N)c1cnc(OC)c(C(F)(F)F)c1.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2
InChIInChI=1S/C14H18N2O4.C10H13F3N2O/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-3-8(14)6-4-7(10(11,12)13)9(16-2)15-5-6/h7,9H,2-6,8H2,1H3,(H,18,19);4-5,8H,3,14H2,1-2H3/t9-;8-/m01/s1
InChIKeyIQPYONUWDWPQED-CRKQZGGQSA-N
XLogP3.86
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid with MolForge

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Related Compounds

6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid;(1R)-1-[5-(trifluoromethyl)-1,3-thiazol-2-yl]propan-1-amine
CID 171926989
(1R)-1-(2,6-difluorophenyl)propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 172810545
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696454
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 150067574
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696324
[6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-8-yl] N-[(1R)-1-[5-(trifluoromethyl)thiophen-2-yl]propyl]carbamate
CID 126504955
6-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 118931378
methyl 1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
CID 126514448
N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 126514499
6-[2-[hydroxy(phenyl)methyl]pyrrolidine-1-carbonyl]-N-(1-phenylpropyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 123923490
6-[(2R,5R)-2,5-dimethoxy-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 121377522
6-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 118931388

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The IUPAC name of (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid (CID 171924338) is (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid.
What is the SMILES notation for (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The canonical SMILES for (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is CC[C@@H](N)c1cnc(OC)c(C(F)(F)F)c1.C[C@H]1CCCN1C(=O)c1cc(C(=O)O)c2n1CCOC2.
What is the InChIKey of (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
The InChIKey is IQPYONUWDWPQED-CRKQZGGQSA-N. The full InChI is InChI=1S/C14H18N2O4.C10H13F3N2O/c1-9-3-2-4-15(9)13(17)11-7-10(14(18)19)12-8-20-6-5-16(11)12;1-3-8(14)6-4-7(10(11,12)13)9(16-2)15-5-6/h7,9H,2-6,8H2,1H3,(H,18,19);4-5,8H,3,14H2,1-2H3/t9-;8-/m01/s1.
What are the key properties of (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid?
(1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propan-1-amine;6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid is sourced from PubChem (CID 171924338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).