azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid

C11H20N2O3 — CID 69116899

IUPACazepan-2-one;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C5H9NO2/c8-6-4-2-1-3-5-7-6;7-5(8)4-2-1-3-6-4/h1-5H2,(H,7,8);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeySWYYTLLNQZSRIF-VWMHFEHESA-N
MW228.29 g/mol
LogP0.50
Rot. Bonds1

About azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid

azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid (PubChem CID 69116899) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameazepan-2-one;(2S)-pyrrolidine-2-carboxylic acid
PubChem CID69116899
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameazepan-2-one;(2S)-pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C5H9NO2/c8-6-4-2-1-3-5-7-6;7-5(8)4-2-1-3-6-4/h1-5H2,(H,7,8);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1
InChIKeySWYYTLLNQZSRIF-VWMHFEHESA-N
XLogP0.50
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 21344974
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calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride
CID 174944173
azacyclohenicosane-2-carboxylic acid
CID 22341743
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
(2R)-azepane-2-carboxylic acid;hydrochloride
CID 135393254
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713

Frequently Asked Questions

What is the IUPAC name of azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid?
The IUPAC name of azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid (CID 69116899) is azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid.
What is the SMILES notation for azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid?
The canonical SMILES for azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid?
The InChIKey is SWYYTLLNQZSRIF-VWMHFEHESA-N. The full InChI is InChI=1S/C6H11NO.C5H9NO2/c8-6-4-2-1-3-5-7-6;7-5(8)4-2-1-3-6-4/h1-5H2,(H,7,8);4,6H,1-3H2,(H,7,8)/t;4-/m.0/s1.
What are the key properties of azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid?
azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;(2S)-pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).