benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate

C21H26N2O3 — CID 67771677

IUPACbenzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate
SMILESCN[C@@](CN1CCC(O)C1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-22-21(18-10-6-3-7-11-18,16-23-13-12-19(24)14-23)20(25)26-15-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19?,21-/m1/s1
InChIKeyHNAWJHXXCNMCJU-VGAJERRHSA-N
MW354.45 g/mol
LogP1.91
Rot. Bonds7

About benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate

benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate (PubChem CID 67771677) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate
PubChem CID67771677
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Namebenzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate
SMILESCN[C@@](CN1CCC(O)C1)(C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C21H26N2O3/c1-22-21(18-10-6-3-7-11-18,16-23-13-12-19(24)14-23)20(25)26-15-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19?,21-/m1/s1
InChIKeyHNAWJHXXCNMCJU-VGAJERRHSA-N
XLogP1.91
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate?
The IUPAC name of benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate (CID 67771677) is benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate.
What is the SMILES notation for benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate?
The canonical SMILES for benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate is CN[C@@](CN1CCC(O)C1)(C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate?
The InChIKey is HNAWJHXXCNMCJU-VGAJERRHSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-22-21(18-10-6-3-7-11-18,16-23-13-12-19(24)14-23)20(25)26-15-17-8-4-2-5-9-17/h2-11,19,22,24H,12-16H2,1H3/t19?,21-/m1/s1.
What are the key properties of benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate?
benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate has a molecular weight of 354.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-(3-hydroxypyrrolidin-1-yl)-2-(methylamino)-2-phenylpropanoate is sourced from PubChem (CID 67771677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).