benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate

C14H19NO3 — CID 101067345

IUPACbenzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]1(C)O
InChIInChI=1S/C14H19NO3/c1-11-8-15(10-14(11,2)17)13(16)18-9-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyJHLHRJISGBLVTI-SMDDNHRTSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds2

About benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate

benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 101067345) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
PubChem CID101067345
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]1(C)O
InChIInChI=1S/C14H19NO3/c1-11-8-15(10-14(11,2)17)13(16)18-9-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/t11-,14+/m0/s1
InChIKeyJHLHRJISGBLVTI-SMDDNHRTSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R,4R)-3-fluoro-4-hydroxy-4-methylpiperidine-1-carboxylate
CID 90183749
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (1S,5R,6S)-1-amino-6-methyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 71081781
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl (1R,6R)-6-methyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746111

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate (CID 101067345) is benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]1(C)O.
What is the InChIKey of benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is JHLHRJISGBLVTI-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11-8-15(10-14(11,2)17)13(16)18-9-12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 101067345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).