benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate

C15H21NO3 — CID 59273087

IUPACbenzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1N(C(=O)OCc2ccccc2)CC[C@]1(C)O
InChIInChI=1S/C15H21NO3/c1-3-13-15(2,18)9-10-16(13)14(17)19-11-12-7-5-4-6-8-12/h4-8,13,18H,3,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyPSNZZSZMWGHDQS-ZFWWWQNUSA-N
MW263.34 g/mol
LogP2.56
Rot. Bonds3

About benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate

benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate (PubChem CID 59273087) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
PubChem CID59273087
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namebenzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
SMILESCC[C@@H]1N(C(=O)OCc2ccccc2)CC[C@]1(C)O
InChIInChI=1S/C15H21NO3/c1-3-13-15(2,18)9-10-16(13)14(17)19-11-12-7-5-4-6-8-12/h4-8,13,18H,3,9-11H2,1-2H3/t13-,15-/m0/s1
InChIKeyPSNZZSZMWGHDQS-ZFWWWQNUSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S,4R)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 174161379
benzyl (2S,3S)-3-hydroxy-2-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 59273049
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
1-O-benzyl 2-O-methyl (2S,3R)-3-methyl-3-triethylsilyloxypyrrolidine-1,2-dicarboxylate
CID 134864947
benzyl 2-(cyclopropanecarbonyl)-4,4-dimethylpiperidine-1-carboxylate;molecular hydrogen
CID 144945092
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582
benzyl 4,4-difluoro-2-(hydroxymethyl)piperidine-1-carboxylate
CID 130458741
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate (CID 59273087) is benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate is CC[C@@H]1N(C(=O)OCc2ccccc2)CC[C@]1(C)O.
What is the InChIKey of benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate?
The InChIKey is PSNZZSZMWGHDQS-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-13-15(2,18)9-10-16(13)14(17)19-11-12-7-5-4-6-8-12/h4-8,13,18H,3,9-11H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate?
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate has a molecular weight of 263.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59273087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).