1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 127023289

IUPAC1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-21-12-17(20)19-8-6-16(22-11-13-4-5-13)15(19)9-14-3-2-7-18-10-14;3-2(4,5)1(6)7/h2-3,7,10,13,15-16H,4-6,8-9,11-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyVFMHHGSJTXQTTN-IDVLALEDSA-N
MW418.41 g/mol
LogP2.30
Rot. Bonds7

About 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 127023289) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID127023289
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-21-12-17(20)19-8-6-16(22-11-13-4-5-13)15(19)9-14-3-2-7-18-10-14;3-2(4,5)1(6)7/h2-3,7,10,13,15-16H,4-6,8-9,11-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyVFMHHGSJTXQTTN-IDVLALEDSA-N
XLogP2.30
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 127023289) is 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1CC[C@@H](OCC2CC2)[C@@H]1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is VFMHHGSJTXQTTN-IDVLALEDSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-21-12-17(20)19-8-6-16(22-11-13-4-5-13)15(19)9-14-3-2-7-18-10-14;3-2(4,5)1(6)7/h2-3,7,10,13,15-16H,4-6,8-9,11-12H2,1H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-3-(cyclopropylmethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).