1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid

C12H20N2O3 — CID 64568956

IUPAC1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CCCCCN2)C1
InChIInChI=1S/C12H20N2O3/c15-11(10-4-2-1-3-6-13-10)14-7-5-9(8-14)12(16)17/h9-10,13H,1-8H2,(H,16,17)
InChIKeyVEHBQWSWPSJGSU-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.45
Rot. Bonds2

About 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid

1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 64568956) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID64568956
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)C2CCCCCN2)C1
InChIInChI=1S/C12H20N2O3/c15-11(10-4-2-1-3-6-13-10)14-7-5-9(8-14)12(16)17/h9-10,13H,1-8H2,(H,16,17)
InChIKeyVEHBQWSWPSJGSU-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(pyrrolidine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 10081902
1-(azocane-2-carbonyl)azetidine-3-carboxylic acid
CID 114240179
(3S)-1-[(2S)-pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 81125629
azepan-1-yl(azepan-2-yl)methanone
CID 64562203
azepan-1-yl-[(2R)-piperidin-2-yl]methanone
CID 7183049
azocan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119676414
azepan-1-yl-[(2S)-piperidin-2-yl]methanone;hydrochloride
CID 119669545
[(3R)-3-(difluoromethyl)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 129494430
azepan-2-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 64563256
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 129393876
[3-(dimethylamino)pyrrolidin-1-yl]-[(2S)-piperidin-2-yl]methanone
CID 104913920
(3-ethyl-4-hydroxypiperidin-1-yl)-piperidin-2-ylmethanone
CID 121202941

Frequently Asked Questions

What is the IUPAC name of 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 64568956) is 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)C2CCCCCN2)C1.
What is the InChIKey of 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VEHBQWSWPSJGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-11(10-4-2-1-3-6-13-10)14-7-5-9(8-14)12(16)17/h9-10,13H,1-8H2,(H,16,17).
What are the key properties of 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid?
1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepane-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 64568956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).