tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate

C17H31NO5 — CID 137397741

IUPACtert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate
SMILESCCC[C@H]1/C(=C(/O)OCC(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C17H31NO5/c1-7-8-12-13(19)9-18(16(21)23-17(4,5)6)14(12)15(20)22-10-11(2)3/h11-13,19-20H,7-10H2,1-6H3/b15-14+/t12-,13+/m1/s1
InChIKeyQAUVNWRAPQZDBE-ASTIVABDSA-N
MW329.44 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate

tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate (PubChem CID 137397741) has the molecular formula C17H31NO5 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate
PubChem CID137397741
Molecular FormulaC17H31NO5
Molecular Weight329.44 g/mol
Exact Mass329.22
IUPAC Nametert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate
SMILESCCC[C@H]1/C(=C(/O)OCC(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C17H31NO5/c1-7-8-12-13(19)9-18(16(21)23-17(4,5)6)14(12)15(20)22-10-11(2)3/h11-13,19-20H,7-10H2,1-6H3/b15-14+/t12-,13+/m1/s1
InChIKeyQAUVNWRAPQZDBE-ASTIVABDSA-N
XLogP3.41
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S,4R)-3-amino-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 151181116
tert-butyl 3-(hydroxymethyl)azetidine-1-carboxylate;2-methylpentane
CID 174865943
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl 2-oxo-5-propylazepane-1-carboxylate
CID 25116621
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
1-O-tert-butyl 2-O-(2-methylpropyl) (2R)-4-(trifluoromethyl)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 172626096
4-O-tert-butyl 5-O-(2-methylpropyl) 1-O-phenyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
CID 139795067
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 2-hexan-2-yl-3-hydroxypyrrolidine-1-carboxylate
CID 167310683
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylaziridine-2-carboxylic acid
CID 175165703
tert-butyl (2R)-6-hydroxy-2-methyl-5-propylazepane-1-carboxylate
CID 170031405
tert-butyl 4-hydroxy-2-propylpyrrolidine-1-carboxylate
CID 102568585

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate (CID 137397741) is tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate is CCC[C@H]1/C(=C(/O)OCC(C)C)N(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate?
The InChIKey is QAUVNWRAPQZDBE-ASTIVABDSA-N. The full InChI is InChI=1S/C17H31NO5/c1-7-8-12-13(19)9-18(16(21)23-17(4,5)6)14(12)15(20)22-10-11(2)3/h11-13,19-20H,7-10H2,1-6H3/b15-14+/t12-,13+/m1/s1.
What are the key properties of tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate?
tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,3S,4R)-4-hydroxy-2-[hydroxy(2-methylpropoxy)methylidene]-3-propylpyrrolidine-1-carboxylate is sourced from PubChem (CID 137397741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).