benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate

C16H23NO3 — CID 131865074

IUPACbenzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CC[C@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2)10-8-14(9-11-18)17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyOXDIFIXMJJUBQP-CQSZACIVSA-N
MW277.36 g/mol
LogP2.95
Rot. Bonds4

About benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate

benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 131865074) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID131865074
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namebenzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC1(C)CC[C@H](CCO)N1C(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO3/c1-16(2)10-8-14(9-11-18)17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3/t14-/m1/s1
InChIKeyOXDIFIXMJJUBQP-CQSZACIVSA-N
XLogP2.95
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl (2R,5S)-2-(2-acetyloxyethyl)-5-(2-hydroxyethyl)pyrrolidine-1-carboxylate
CID 73294392
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl 5-hydroxy-2,2-dimethylazepane-1-carboxylate
CID 118230382
(2S,5S)-2-tert-butyl-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 67058398
benzyl 2-(2-hydroxyethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130152760
1-O-benzyl 2-O-methyl 5,5-dimethyl-3-oxopyrrolidine-1,2-dicarboxylate
CID 90082219
benzyl 2-(2-hydroxyethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 142324856
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 2-tert-butyl-4-(hydroxymethyl)-4-methyl-1,3-oxazolidine-3-carboxylate
CID 11573109

Frequently Asked Questions

What is the IUPAC name of benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate (CID 131865074) is benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate is CC1(C)CC[C@H](CCO)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is OXDIFIXMJJUBQP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)10-8-14(9-11-18)17(16)15(19)20-12-13-6-4-3-5-7-13/h3-7,14,18H,8-12H2,1-2H3/t14-/m1/s1.
What are the key properties of benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate?
benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R)-5-(2-hydroxyethyl)-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 131865074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).