tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

C12H22N2O4 — CID 165351513

IUPACtert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7(11(17)18-12(2,3)4)14-10(16)9-5-8(15)6-13-9/h7-9,13,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,9-/m0/s1
InChIKeyRYDXIUGSJUWJIR-CIUDSAMLSA-N
MW258.32 g/mol
LogP-0.44
Rot. Bonds3

About tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate

tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 165351513) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
PubChem CID165351513
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nametert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4/c1-7(11(17)18-12(2,3)4)14-10(16)9-5-8(15)6-13-9/h7-9,13,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,9-/m0/s1
InChIKeyRYDXIUGSJUWJIR-CIUDSAMLSA-N
XLogP-0.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

(2R,4S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 130637003
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119748183
4-hydroxy-N-(4-methoxy-4-methylpentan-2-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 119803231
tert-butyl N-[(3S,5S)-5-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]carbamate
CID 167222024
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
(2R,4S)-N-butan-2-yl-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 130719317
N-[(1S)-1-cyclopentylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 81391568
4-hydroxy-N-(1-methoxy-3-methylbutan-2-yl)pyrrolidine-2-carboxamide
CID 65048907
(2-methylpropan-2-yl)oxycarbonyl 4-hydroxypyrrolidine-2-carboxylate
CID 23164484
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
4-hydroxy-N-(2-hydroxy-3-methylpentyl)pyrrolidine-2-carboxamide
CID 119784032

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate (CID 165351513) is tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is RYDXIUGSJUWJIR-CIUDSAMLSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(11(17)18-12(2,3)4)14-10(16)9-5-8(15)6-13-9/h7-9,13,15H,5-6H2,1-4H3,(H,14,16)/t7-,8-,9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate?
tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 258.32 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S,4S)-4-hydroxypyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 165351513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).