benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate

C16H23NO3 — CID 106484533

IUPACbenzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCC[C@H]1CO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(10-17-9-5-8-15(17)11-18)16(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1
InChIKeyOMBSTYYHNOGGAT-WUJWULDRSA-N
MW277.36 g/mol
LogP1.82
Rot. Bonds6

About benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate

benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate (PubChem CID 106484533) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
PubChem CID106484533
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
SMILESCC(CN1CCC[C@H]1CO)C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-13(10-17-9-5-8-15(17)11-18)16(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1
InChIKeyOMBSTYYHNOGGAT-WUJWULDRSA-N
XLogP1.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-2-one
CID 55038005
benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
CID 106484384
[1-(2-phenylethyl)pyrrolidin-2-yl]methanol
CID 13404761

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate?
The IUPAC name of benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate (CID 106484533) is benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate.
What is the SMILES notation for benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate?
The canonical SMILES for benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate is CC(CN1CCC[C@H]1CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate?
The InChIKey is OMBSTYYHNOGGAT-WUJWULDRSA-N. The full InChI is InChI=1S/C16H23NO3/c1-13(10-17-9-5-8-15(17)11-18)16(19)20-12-14-6-3-2-4-7-14/h2-4,6-7,13,15,18H,5,8-12H2,1H3/t13?,15-/m0/s1.
What are the key properties of benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate?
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate has a molecular weight of 277.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate is sourced from PubChem (CID 106484533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).