benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate

C19H21NO3 — CID 167736790

IUPACbenzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO3/c21-13-17-11-12-20(18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18,21H,11-14H2/t17-,18+/m0/s1
InChIKeyAJHCUMSLUBPIQM-ZWKOTPCHSA-N
MW311.38 g/mol
LogP3.38
Rot. Bonds4

About benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate

benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate (PubChem CID 167736790) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
PubChem CID167736790
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebenzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H]1c1ccccc1
InChIInChI=1S/C19H21NO3/c21-13-17-11-12-20(18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18,21H,11-14H2/t17-,18+/m0/s1
InChIKeyAJHCUMSLUBPIQM-ZWKOTPCHSA-N
XLogP3.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 59730574
benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
CID 54001762
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl (3S,4R)-3-amino-4-(hydroxymethyl)piperidine-1-carboxylate
CID 155921089
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
ethyl 3-methyl-2-phenylpyrrolidine-1-carboxylate
CID 165407566

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate (CID 167736790) is benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](CO)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is AJHCUMSLUBPIQM-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO3/c21-13-17-11-12-20(18(17)16-9-5-2-6-10-16)19(22)23-14-15-7-3-1-4-8-15/h1-10,17-18,21H,11-14H2/t17-,18+/m0/s1.
What are the key properties of benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate?
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 167736790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).