(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

C11H19NO5 — CID 66670631

IUPAC(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C11H19NO5/c13-7-8-5-9(6-12(8)11(14)15)17-10-3-1-2-4-16-10/h8-10,13H,1-7H2,(H,14,15)/t8-,9-,10?/m0/s1
InChIKeyBRCFTEHDFGOTBB-XMCUXHSSSA-N
MW245.27 g/mol
LogP0.64
Rot. Bonds3

About (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (PubChem CID 66670631) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
PubChem CID66670631
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1CO
InChIInChI=1S/C11H19NO5/c13-7-8-5-9(6-12(8)11(14)15)17-10-3-1-2-4-16-10/h8-10,13H,1-7H2,(H,14,15)/t8-,9-,10?/m0/s1
InChIKeyBRCFTEHDFGOTBB-XMCUXHSSSA-N
XLogP0.64
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
CID 67212661
(2S)-1-[(2S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidin-1-yl]-2-(methylamino)-2-phenylethanone
CID 139298474
tert-butyl (2S,4S)-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylate
CID 58303414
cyclohexyl-[4-(oxan-2-yloxy)cyclohexyl]methanone
CID 140522461
3-(oxan-2-yloxy)cyclobutan-1-ol
CID 155584587
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)piperidine-1-carboxylic acid
CID 66844757
(2S,4R)-1-(carbazol-9-ylmethoxycarbonyl)-4-(oxan-2-yloxy)pyrrolidine-2-carboxylic acid
CID 168737559
tert-butyl (2S,4R)-4-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-methylsulfonyloxypyrrolidin-2-yl]methyl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 57047135
2-cycloheptyloxyoxane
CID 11735764
[(1R,2S,4R)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 11255661
[(1S,2S)-2-[(2R)-oxan-2-yl]oxycyclopentyl]methanol
CID 98113125
ethyl 4-(oxan-2-yloxy)oxolane-2-carboxylate
CID 172613346

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (CID 66670631) is (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is O=C(O)N1C[C@@H](OC2CCCCO2)C[C@H]1CO.
What is the InChIKey of (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is BRCFTEHDFGOTBB-XMCUXHSSSA-N. The full InChI is InChI=1S/C11H19NO5/c13-7-8-5-9(6-12(8)11(14)15)17-10-3-1-2-4-16-10/h8-10,13H,1-7H2,(H,14,15)/t8-,9-,10?/m0/s1.
What are the key properties of (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
(2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 245.27 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(hydroxymethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66670631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).