tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate

C11H21NO2 — CID 90195379

IUPACtert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C11H21NO2/c1-8-6-12(7-9(8)2)10(13)14-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyLZEXPPREXWVXAD-RKDXNWHRSA-N
MW199.29 g/mol
LogP2.51
Rot. Bonds

About tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate (PubChem CID 90195379) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
PubChem CID90195379
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nametert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C
InChIInChI=1S/C11H21NO2/c1-8-6-12(7-9(8)2)10(13)14-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1
InChIKeyLZEXPPREXWVXAD-RKDXNWHRSA-N
XLogP2.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4S)-3-methoxy-4-methylpyrrolidine-1-carboxylate;methane
CID 163714648
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
CID 58030017
1-O-tert-butyl 3-O-methyl 4-methylpyrrolidine-1,3-dicarboxylate
CID 23590627
4-hydroxy-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 70397122
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate (CID 90195379) is tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C.
What is the InChIKey of tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate?
The InChIKey is LZEXPPREXWVXAD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H21NO2/c1-8-6-12(7-9(8)2)10(13)14-11(3,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate has a molecular weight of 199.29 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90195379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).