1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid

C12H22N2O3 — CID 64564538

IUPAC1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
SMILESCCCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDUONSPHFDCUHGW-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.84
Rot. Bonds5

About 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid

1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid (PubChem CID 64564538) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
PubChem CID64564538
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
SMILESCCCNC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C12H22N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17)
InChIKeyDUONSPHFDCUHGW-UHFFFAOYSA-N
XLogP0.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564329
1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717
1-[2-oxo-2-(prop-2-enylamino)ethyl]azepane-2-carboxylic acid
CID 64562180
(2S)-1-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910417
1-[2-oxo-2-(pentan-3-ylamino)ethyl]piperidine-2-carboxylic acid
CID 61489667
1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64563347
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
2-[2-(1-hydroxyethyl)piperidin-1-yl]-N-propylacetamide
CID 111107007
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64563925
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
2-[1-[2-oxo-2-(propylamino)ethyl]pyrrolidin-2-yl]acetic acid
CID 61370340
1-[2-oxo-2-(propylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 22322508

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid (CID 64564538) is 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid is CCCNC(=O)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid?
The InChIKey is DUONSPHFDCUHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-2-7-13-11(15)9-14-8-5-3-4-6-10(14)12(16)17/h10H,2-9H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid?
1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).