butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol

C9H17NO6 — CID 175713443

IUPACbutanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol
SMILESO=C(O)CCC(=O)O.OC[C@@H]1CCCN1O
InChIInChI=1S/C5H11NO2.C4H6O4/c7-4-5-2-1-3-6(5)8;5-3(6)1-2-4(7)8/h5,7-8H,1-4H2;1-2H2,(H,5,6)(H,7,8)/t5-;/m0./s1
InChIKeyJLXCRTCHUBHEEH-JEDNCBNOSA-N
MW235.24 g/mol
LogP-0.23
Rot. Bonds4

About butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol

butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol (PubChem CID 175713443) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol.

Molecular Properties

Compound Namebutanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol
PubChem CID175713443
Molecular FormulaC9H17NO6
Molecular Weight235.24 g/mol
Exact Mass235.11
IUPAC Namebutanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol
SMILESO=C(O)CCC(=O)O.OC[C@@H]1CCCN1O
InChIInChI=1S/C5H11NO2.C4H6O4/c7-4-5-2-1-3-6(5)8;5-3(6)1-2-4(7)8/h5,7-8H,1-4H2;1-2H2,(H,5,6)(H,7,8)/t5-;/m0./s1
InChIKeyJLXCRTCHUBHEEH-JEDNCBNOSA-N
XLogP-0.23
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(1-hydroxypiperidin-2-yl)methanol
CID 91286383
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566
butanedioic acid;2-(hydroxymethyl)pyrrolidine-1-carboximidamide
CID 158527240
3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propanoic acid
CID 94161350
3-[2-(hydroxymethyl)azepan-1-yl]sulfonylpropanoic acid
CID 116634341
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
3-[4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]phenyl]propanoic acid
CID 115340776
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-propan-2-ylamino]butanoic acid
CID 61409902
4-hydroxy-1-[2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 79191916
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 62737703

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol?
The IUPAC name of butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol (CID 175713443) is butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol.
What is the SMILES notation for butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol?
The canonical SMILES for butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol is O=C(O)CCC(=O)O.OC[C@@H]1CCCN1O.
What is the InChIKey of butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol?
The InChIKey is JLXCRTCHUBHEEH-JEDNCBNOSA-N. The full InChI is InChI=1S/C5H11NO2.C4H6O4/c7-4-5-2-1-3-6(5)8;5-3(6)1-2-4(7)8/h5,7-8H,1-4H2;1-2H2,(H,5,6)(H,7,8)/t5-;/m0./s1.
What are the key properties of butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol?
butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol has a molecular weight of 235.24 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;[(2S)-1-hydroxypyrrolidin-2-yl]methanol is sourced from PubChem (CID 175713443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).