4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C12H21NO5 — CID 106670155

IUPAC4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN2CC(O)C(O)C2)CC1
InChIInChI=1S/C12H21NO5/c14-9-5-13(6-10(9)15)7-12(18)3-1-8(2-4-12)11(16)17/h8-10,14-15,18H,1-7H2,(H,16,17)
InChIKeyJMHFWNOKIGQZFD-UHFFFAOYSA-N
MW259.30 g/mol
LogP-0.97
Rot. Bonds3

About 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106670155) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106670155
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(CN2CC(O)C(O)C2)CC1
InChIInChI=1S/C12H21NO5/c14-9-5-13(6-10(9)15)7-12(18)3-1-8(2-4-12)11(16)17/h8-10,14-15,18H,1-7H2,(H,16,17)
InChIKeyJMHFWNOKIGQZFD-UHFFFAOYSA-N
XLogP-0.97
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-4-[(3-methylpyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 106498493
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498556
4-hydroxy-4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 106498407
4-[(4-ethylpiperidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498528
1-[(1-hydroxycyclopentyl)methyl]piperidine-4-carboxylic acid
CID 65213026
1-[(1-hydroxycyclohexyl)methyl]piperidine-3-carboxylic acid
CID 65213320
4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498752
4-hydroxy-4-[(2,3,5-trimethylpiperidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 106498880
4-[(3,5-difluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499058
4-(ethylsulfonylmethyl)-4-hydroxycyclohexane-1-carboxylic acid
CID 106498315
4-[(5-ethyl-2,4-dioxopyrimidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498288
4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499674

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106670155) is 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(CN2CC(O)C(O)C2)CC1.
What is the InChIKey of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is JMHFWNOKIGQZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c14-9-5-13(6-10(9)15)7-12(18)3-1-8(2-4-12)11(16)17/h8-10,14-15,18H,1-7H2,(H,16,17).
What are the key properties of 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of -0.97, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106670155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).