tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate

C19H36N2O6 — CID 162048844

IUPACtert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1.CO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO3.C9H17NO3/c1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3/t8-;7-/m00/s1
InChIKeyYYGUXRWKHHVTSY-GZTXQBDSSA-N
MW388.51 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate (PubChem CID 162048844) has the molecular formula C19H36N2O6 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
PubChem CID162048844
Molecular FormulaC19H36N2O6
Molecular Weight388.51 g/mol
Exact Mass388.26
IUPAC Nametert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](O)C1.CO[C@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO3.C9H17NO3/c1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3/t8-;7-/m00/s1
InChIKeyYYGUXRWKHHVTSY-GZTXQBDSSA-N
XLogP2.63
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-methoxypyrrolidine-1-carboxylate;methanol;molecular hydrogen
CID 172596059
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypyrrolidine-1-carboxylate
CID 87851758
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;ethane;methanol;tungsten;hydrate
CID 170975790
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;cyclopentanol
CID 157216636
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
(1-amino-2-methylpropan-2-yl) 3-methoxypyrrolidine-1-carboxylate
CID 70427418
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate (CID 162048844) is tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](O)C1.CO[C@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate?
The InChIKey is YYGUXRWKHHVTSY-GZTXQBDSSA-N. The full InChI is InChI=1S/C10H19NO3.C9H17NO3/c1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;1-9(2,3)13-8(12)10-5-4-7(11)6-10/h8H,5-7H2,1-4H3;7,11H,4-6H2,1-3H3/t8-;7-/m00/s1.
What are the key properties of tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxypyrrolidine-1-carboxylate;tert-butyl (3S)-3-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 162048844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).