(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid

C7H11NO4 — CID 87275631

IUPAC(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1COO1
InChIInChI=1S/C7H11NO4/c9-7(10)5-2-1-3-8(5)6-4-11-12-6/h5-6H,1-4H2,(H,9,10)/t5-,6?/m0/s1
InChIKeyAUBBKXJMFJYOOK-ZBHICJROSA-N
MW173.17 g/mol
LogP-0.18
Rot. Bonds2

About (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid

(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 87275631) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID87275631
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C1COO1
InChIInChI=1S/C7H11NO4/c9-7(10)5-2-1-3-8(5)6-4-11-12-6/h5-6H,1-4H2,(H,9,10)/t5-,6?/m0/s1
InChIKeyAUBBKXJMFJYOOK-ZBHICJROSA-N
XLogP-0.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

CID 175713287
CID 175713287
azane;1-hydroxypyrrolidine-2-carboxylic acid
CID 138563399
(2S)-1-hydroxypyrrolidine-2-carboxylic acid;hydrate
CID 156642898
(2R)-1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51980114
1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51063851
(2S)-1-cyclohexylpyrrolidine-2-carboxylic acid;hydrochloride
CID 141195485
(2S)-1-(4,4-dimethylcyclohexyl)pyrrolidine-2-carboxylic acid
CID 110838436
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid
CID 19990612
2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylic acid;hydrochloride
CID 67945691
(2S)-1-(1-methylpiperidin-4-yl)pyrrolidine-2-carboxylic acid
CID 51892046
1-(3-methylcyclobutyl)pyrrolidine-2-carboxylic acid
CID 103565045
1-(5-oxaspiro[3.5]nonan-8-yl)pyrrolidine-2-carboxylic acid
CID 79893963

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid (CID 87275631) is (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C1COO1.
What is the InChIKey of (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is AUBBKXJMFJYOOK-ZBHICJROSA-N. The full InChI is InChI=1S/C7H11NO4/c9-7(10)5-2-1-3-8(5)6-4-11-12-6/h5-6H,1-4H2,(H,9,10)/t5-,6?/m0/s1.
What are the key properties of (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 173.17 g/mol, XLogP of -0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dioxetan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87275631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).