(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one

C22H27FN2O2 — CID 11428672

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H27FN2O2/c23-21-11-5-4-9-18(21)13-19(24)14-22(26)25-12-6-10-20(25)16-27-15-17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2/t19-,20+/m1/s1
InChIKeyKGBUFUOVZRROTR-UXHICEINSA-N
MW370.47 g/mol
LogP3.29
Rot. Bonds8

About (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one

(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 11428672) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID11428672
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C22H27FN2O2/c23-21-11-5-4-9-18(21)13-19(24)14-22(26)25-12-6-10-20(25)16-27-15-17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2/t19-,20+/m1/s1
InChIKeyKGBUFUOVZRROTR-UXHICEINSA-N
XLogP3.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one (CID 11428672) is (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one is N[C@@H](CC(=O)N1CCC[C@H]1COCc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is KGBUFUOVZRROTR-UXHICEINSA-N. The full InChI is InChI=1S/C22H27FN2O2/c23-21-11-5-4-9-18(21)13-19(24)14-22(26)25-12-6-10-20(25)16-27-15-17-7-2-1-3-8-17/h1-5,7-9,11,19-20H,6,10,12-16,24H2/t19-,20+/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one?
(3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 370.47 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-1-[(2S)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 11428672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).