tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate

C12H29NO5W — CID 170975790

IUPACtert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)C1.CO.O.[W]
InChIInChI=1S/C9H17NO3.C2H6.CH4O.H2O.W/c1-9(2,3)13-8(12)10-5-4-7(11)6-10;2*1-2;;/h7,11H,4-6H2,1-3H3;1-2H3;2H,1H3;1H2;
InChIKeyPCYMLPOYLOSIGS-UHFFFAOYSA-N
MW451.21 g/mol
LogP0.80
Rot. Bonds

About tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate

tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate (PubChem CID 170975790) has the molecular formula C12H29NO5W and a molecular weight of 451.21 g/mol. Its IUPAC name is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate.

Molecular Properties

Compound Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
PubChem CID170975790
Molecular FormulaC12H29NO5W
Molecular Weight451.21 g/mol
Exact Mass451.16
IUPAC Nametert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)C1.CO.O.[W]
InChIInChI=1S/C9H17NO3.C2H6.CH4O.H2O.W/c1-9(2,3)13-8(12)10-5-4-7(11)6-10;2*1-2;;/h7,11H,4-6H2,1-3H3;1-2H3;2H,1H3;1H2;
InChIKeyPCYMLPOYLOSIGS-UHFFFAOYSA-N
XLogP0.80
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 162048844
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
lithium 6-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azocane-3-carboxylate
CID 171841250
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate?
The IUPAC name of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate (CID 170975790) is tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate.
What is the SMILES notation for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate?
The canonical SMILES for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate is CC.CC(C)(C)OC(=O)N1CCC(O)C1.CO.O.[W].
What is the InChIKey of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate?
The InChIKey is PCYMLPOYLOSIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C2H6.CH4O.H2O.W/c1-9(2,3)13-8(12)10-5-4-7(11)6-10;2*1-2;;/h7,11H,4-6H2,1-3H3;1-2H3;2H,1H3;1H2;.
What are the key properties of tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate?
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate has a molecular weight of 451.21 g/mol, XLogP of 0.80, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate is sourced from PubChem (CID 170975790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).