(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one

C22H28N2O3 — CID 58533384

IUPAC(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18/h3-12,16-17,20-21H,13-15,23H2,1-2H3/t17-,20?,21-/m0/s1
InChIKeyVXFSVOQEYAZSPH-ZPWCZAOQSA-N
MW368.48 g/mol
LogP3.10
Rot. Bonds7

About (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one (PubChem CID 58533384) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
PubChem CID58533384
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18/h3-12,16-17,20-21H,13-15,23H2,1-2H3/t17-,20?,21-/m0/s1
InChIKeyVXFSVOQEYAZSPH-ZPWCZAOQSA-N
XLogP3.10
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one (CID 58533384) is (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is VXFSVOQEYAZSPH-ZPWCZAOQSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(2)21(23)22(25)24-14-20(27-19-11-7-4-8-12-19)13-17(24)15-26-18-9-5-3-6-10-18/h3-12,16-17,20-21H,13-15,23H2,1-2H3/t17-,20?,21-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58533384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).