tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate

C14H27N2O4+ — CID 54525043

IUPACtert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(C)(C)C)CCC(O)[C@H]1C(N)=O
InChIInChI=1S/C14H26N2O4/c1-13(2,3)16(12(19)20-14(4,5)6)8-7-9(17)10(16)11(15)18/h9-10,17H,7-8H2,1-6H3,(H-,15,18)/p+1/t9?,10-,16?/m0/s1
InChIKeyHXVRNCRISMLKDV-MAXPVNGDSA-O
MW287.38 g/mol
LogP1.16
Rot. Bonds1

About tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate

tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate (PubChem CID 54525043) has the molecular formula C14H27N2O4+ and a molecular weight of 287.38 g/mol. Its IUPAC name is tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate
PubChem CID54525043
Molecular FormulaC14H27N2O4+
Molecular Weight287.38 g/mol
Exact Mass287.20
IUPAC Nametert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(C(C)(C)C)CCC(O)[C@H]1C(N)=O
InChIInChI=1S/C14H26N2O4/c1-13(2,3)16(12(19)20-14(4,5)6)8-7-9(17)10(16)11(15)18/h9-10,17H,7-8H2,1-6H3,(H-,15,18)/p+1/t9?,10-,16?/m0/s1
InChIKeyHXVRNCRISMLKDV-MAXPVNGDSA-O
XLogP1.16
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate
CID 57287398
tert-butyl carbamate;cyclobutanol
CID 143474652
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
(4aR,8aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-carboxylic acid
CID 57262911
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 22882822
tert-butyl 4-[methyl-(3-methylthiophene-2-carbonyl)amino]piperidine-1-carboxylate
CID 66519861
tert-butyl acetate;cyclopropanamine
CID 174763638
tert-butyl (2S,3R)-2-(aminomethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 96611141
tert-butyl (2R,6R)-2-carbamoyl-6-methylmorpholine-4-carboxylate
CID 177184014
tert-butyl (3R,4R)-3-carbamothioyl-4-hydroxypiperidine-1-carboxylate
CID 142743306

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate (CID 54525043) is tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(C(C)(C)C)CCC(O)[C@H]1C(N)=O.
What is the InChIKey of tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate?
The InChIKey is HXVRNCRISMLKDV-MAXPVNGDSA-O. The full InChI is InChI=1S/C14H26N2O4/c1-13(2,3)16(12(19)20-14(4,5)6)8-7-9(17)10(16)11(15)18/h9-10,17H,7-8H2,1-6H3,(H-,15,18)/p+1/t9?,10-,16?/m0/s1.
What are the key properties of tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate?
tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate has a molecular weight of 287.38 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-tert-butyl-2-carbamoyl-3-hydroxypyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 54525043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).