tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate

C16H31NO4 — CID 100932987

IUPACtert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@H](COC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C16H31NO4/c1-10-11(2)17(14(19)21-16(6,7)8)12(13(10)18)9-20-15(3,4)5/h10-13,18H,9H2,1-8H3/t10-,11-,12-,13-/m0/s1
InChIKeyULYIDACXGTVGBH-CYDGBPFRSA-N
MW301.43 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 100932987) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID100932987
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1[C@H](O)[C@H](COC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C16H31NO4/c1-10-11(2)17(14(19)21-16(6,7)8)12(13(10)18)9-20-15(3,4)5/h10-13,18H,9H2,1-8H3/t10-,11-,12-,13-/m0/s1
InChIKeyULYIDACXGTVGBH-CYDGBPFRSA-N
XLogP2.81
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-hydroxy-2-(propan-2-yl)pyrrolidine-1-carboxylate
CID 23589003
rac-tert-butyl (2R,5R)-2,5-bis(hydroxymethyl)pyrrolidine-1-carboxylate, trans
CID 86334253
1-Oxa-7-azaspiro[4.4]nonane-7-carboxylic acid, 3-hydroxy-, 1,1-dimethylethyl ester
CID 72207779
(2s,5s)-N-(t-butoxycarbonyl)-2,5-dihydroxymethyl-pyrrolidine
CID 86313478
tert-butyl (4R)-4-[(2R)-2-hydroxypentan-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101179995
tert-butyl (3R)-3-[(1S)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930681
tert-butyl (3R)-3-[(1R)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930682
tert-butyl (3R)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930962
tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931144
tert-butyl (2S,3R,4R)-3-hydroxy-2,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 135038860
1-Oxa-4-azaspiro[4.5]decane-4-carboxylic acid, 3-(1-hydroxy-2-methylpropyl)-, 1,1-dimethylethyl ester, [R-(R*,R*)]-
CID 10870719
(2R,3R)-tert-butyl 3-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10889340

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate (CID 100932987) is tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate is C[C@@H]1[C@H](O)[C@H](COC(C)(C)C)N(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is ULYIDACXGTVGBH-CYDGBPFRSA-N. The full InChI is InChI=1S/C16H31NO4/c1-10-11(2)17(14(19)21-16(6,7)8)12(13(10)18)9-20-15(3,4)5/h10-13,18H,9H2,1-8H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 100932987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).