(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one

C19H22FN3O — CID 23645622

IUPAC(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one
SMILESC[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/t13-,17-,18-/m0/s1
InChIKeySQHWWYKSRGJAKT-KKXDTOCCSA-N
MW327.40 g/mol
LogP2.75
Rot. Bonds4

About (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one (PubChem CID 23645622) has the molecular formula C19H22FN3O and a molecular weight of 327.40 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one
PubChem CID23645622
Molecular FormulaC19H22FN3O
Molecular Weight327.40 g/mol
Exact Mass327.17
IUPAC Name(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one
SMILESC[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/t13-,17-,18-/m0/s1
InChIKeySQHWWYKSRGJAKT-KKXDTOCCSA-N
XLogP2.75
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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R-(+)-Cotinine
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one (CID 23645622) is (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one is C[C@@H](c1ccc(-c2ccncc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one?
The InChIKey is SQHWWYKSRGJAKT-KKXDTOCCSA-N. The full InChI is InChI=1S/C19H22FN3O/c1-13(18(21)19(24)23-11-8-17(20)12-23)14-2-4-15(5-3-14)16-6-9-22-10-7-16/h2-7,9-10,13,17-18H,8,11-12,21H2,1H3/t13-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one?
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one has a molecular weight of 327.40 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-pyridin-4-ylphenyl)butan-1-one is sourced from PubChem (CID 23645622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).