benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate

C21H25NO4 — CID 143016187

IUPACbenzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)COCc2ccccc2)C1
InChIInChI=1S/C21H25NO4/c23-20(16-25-14-17-7-3-1-4-8-17)19-11-12-22(13-19)21(24)26-15-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2
InChIKeyJVKUYZFFDSWBFY-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.22
Rot. Bonds7

About benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate

benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate (PubChem CID 143016187) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
PubChem CID143016187
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namebenzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(C(O)COCc2ccccc2)C1
InChIInChI=1S/C21H25NO4/c23-20(16-25-14-17-7-3-1-4-8-17)19-11-12-22(13-19)21(24)26-15-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2
InChIKeyJVKUYZFFDSWBFY-UHFFFAOYSA-N
XLogP3.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
benzyl 3-(2-ethenoxy-1-hydroxy-2-iminoethyl)pyrrolidine-1-carboxylate
CID 143050351
benzyl 4-[(1R)-1-hydroxy-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 97168111
benzyl 4-(1-hydroxy-3-methoxy-3-oxopropyl)piperidine-1-carboxylate
CID 71648259
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl (3R)-3-carbamoylpyrrolidine-1-carboxylate
CID 27281872
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
benzyl (3S)-3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71646510

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate (CID 143016187) is benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(C(O)COCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is JVKUYZFFDSWBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c23-20(16-25-14-17-7-3-1-4-8-17)19-11-12-22(13-19)21(24)26-15-18-9-5-2-6-10-18/h1-10,19-20,23H,11-16H2.
What are the key properties of benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate?
benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-hydroxy-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 143016187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).