(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid

C11H22N2O3 — CID 129314416

IUPAC(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCN(C)[C@H]1CN(C(=O)O)C[C@@]1(O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-10(2,3)11(16)7-13(9(14)15)6-8(11)12(4)5/h8,16H,6-7H2,1-5H3,(H,14,15)/t8-,11-/m0/s1
InChIKeyGMOPTTFGGBBHFP-KWQFWETISA-N
MW230.31 g/mol
LogP0.69
Rot. Bonds1

About (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid

(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 129314416) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid
PubChem CID129314416
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid
SMILESCN(C)[C@H]1CN(C(=O)O)C[C@@]1(O)C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-10(2,3)11(16)7-13(9(14)15)6-8(11)12(4)5/h8,16H,6-7H2,1-5H3,(H,14,15)/t8-,11-/m0/s1
InChIKeyGMOPTTFGGBBHFP-KWQFWETISA-N
XLogP0.69
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-3-methylpyrrolidine-1,3-dicarboxylic acid
CID 91142406
(3R,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carboxylic acid
CID 175112596
(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxylic acid
CID 137462517
3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 91344277
(3S)-3-(dimethylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 135304476
4-hydroxy-3-methylpiperidine-1,4-dicarboxylic acid
CID 170171789
1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 166708569
(3R)-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 122505076
3-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-1,3-dicarboxylic acid
CID 175882393
2-(2,2-difluoropropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 126574173
3-tert-butyl-5-(methylamino)piperidine-1-carboxylic acid
CID 118024741
N-methyl-2-(7-methyl-2-azaspiro[3.5]nonan-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 169216222

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid (CID 129314416) is (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid is CN(C)[C@H]1CN(C(=O)O)C[C@@]1(O)C(C)(C)C.
What is the InChIKey of (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is GMOPTTFGGBBHFP-KWQFWETISA-N. The full InChI is InChI=1S/C11H22N2O3/c1-10(2,3)11(16)7-13(9(14)15)6-8(11)12(4)5/h8,16H,6-7H2,1-5H3,(H,14,15)/t8-,11-/m0/s1.
What are the key properties of (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid?
(3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 230.31 g/mol, XLogP of 0.69, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-tert-butyl-4-(dimethylamino)-3-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129314416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).