tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C12H24N2O3 — CID 69333213

IUPACtert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-7-9(13(4)5)6-10(14)8-15/h9-10,15H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyIFIUJBFVYLRSEL-UWVGGRQHSA-N
MW244.33 g/mol
LogP0.92
Rot. Bonds2

About tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 69333213) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID69333213
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Nametert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCN(C)[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-7-9(13(4)5)6-10(14)8-15/h9-10,15H,6-8H2,1-5H3/t9-,10-/m0/s1
InChIKeyIFIUJBFVYLRSEL-UWVGGRQHSA-N
XLogP0.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22458483
tert-butyl (2R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 54350495
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 51358557
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11425669
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 11129340
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-propylpyrrolidine-1-carboxylate
CID 11085987
tert-butyl (2S,4S)-4-acetylsulfanyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10516543
tert-butyl (2R,4R)-2-(hydroxymethyl)-4-(trideuteriomethoxy)pyrrolidine-1-carboxylate
CID 171934867

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 69333213) is tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CN(C)[C@H]1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is IFIUJBFVYLRSEL-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-12(2,3)17-11(16)14-7-9(13(4)5)6-10(14)8-15/h9-10,15H,6-8H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69333213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).