1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid

C6H11NO4 — CID 22996998

IUPAC1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(O)O
InChIInChI=1S/C6H11NO4/c8-5(9)4-2-1-3-7(4)6(10)11/h4,6,10-11H,1-3H2,(H,8,9)
InChIKeyUVPFZMYMFGRRNA-UHFFFAOYSA-N
MW161.16 g/mol
LogP-1.20
Rot. Bonds2

About 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid

1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 22996998) has the molecular formula C6H11NO4 and a molecular weight of 161.16 g/mol. Its IUPAC name is 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID22996998
Molecular FormulaC6H11NO4
Molecular Weight161.16 g/mol
Exact Mass161.07
IUPAC Name1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(O)O
InChIInChI=1S/C6H11NO4/c8-5(9)4-2-1-3-7(4)6(10)11/h4,6,10-11H,1-3H2,(H,8,9)
InChIKeyUVPFZMYMFGRRNA-UHFFFAOYSA-N
XLogP-1.20
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-carboxyethyl)pyrrolidine-2-carboxylic acid
CID 110185971
ethane;1-propan-2-ylpiperidine-2-carboxylic acid
CID 144742898
1-[iodo(phenyl)methyl]pyrrolidine-2-carboxylic acid
CID 69182607
(2S)-1-chloropyrrolidine-2-carboxylic acid
CID 25009763
1-(1-methoxybutan-2-yl)pyrrolidine-2-carboxylic acid
CID 65056161
(2S)-1-[(S)-carboxy(phenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71614177
1-(1-thiophen-3-ylethyl)pyrrolidine-2-carboxylic acid
CID 3510647
1-(1-amino-1-oxopropan-2-yl)azepane-2-carboxylic acid
CID 64564332
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
CID 175713287
CID 175713287
azane;1-hydroxypyrrolidine-2-carboxylic acid
CID 138563399
(2S)-1-hydroxypyrrolidine-2-carboxylic acid;hydrate
CID 156642898

Frequently Asked Questions

What is the IUPAC name of 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid (CID 22996998) is 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(O)O.
What is the InChIKey of 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is UVPFZMYMFGRRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4/c8-5(9)4-2-1-3-7(4)6(10)11/h4,6,10-11H,1-3H2,(H,8,9).
What are the key properties of 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid?
1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of -1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dihydroxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22996998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).