1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid

C16H28N2O3 — CID 64564718

IUPAC1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC(=O)N1CCCCCCC1
InChIInChI=1S/C16H28N2O3/c19-15(17-10-6-2-1-3-7-11-17)13-18-12-8-4-5-9-14(18)16(20)21/h14H,1-13H2,(H,20,21)
InChIKeyMSWUTNVJBKMQHV-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.11
Rot. Bonds3

About 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid

1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64564718) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64564718
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1CC(=O)N1CCCCCCC1
InChIInChI=1S/C16H28N2O3/c19-15(17-10-6-2-1-3-7-11-17)13-18-12-8-4-5-9-14(18)16(20)21/h14H,1-13H2,(H,20,21)
InChIKeyMSWUTNVJBKMQHV-UHFFFAOYSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[2-(azepan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910511
(2S)-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910660
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]piperidine-2-carboxylate
CID 115280662
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
1-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 22717280
2-[1-(2-oxo-2-piperidin-1-ylethyl)piperidin-2-yl]acetic acid
CID 54899772
1-(3-chloro-2-methylprop-2-enyl)azepane-2-carboxylic acid
CID 106439274
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
ethyl 1-[2-(azocan-1-yl)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62028766
1-[2-(dimethylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441016
1-prop-2-ynylazepane-2-carboxylic acid
CID 64563153
1-[2-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119908851

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid (CID 64564718) is 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1CC(=O)N1CCCCCCC1.
What is the InChIKey of 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is MSWUTNVJBKMQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c19-15(17-10-6-2-1-3-7-11-17)13-18-12-8-4-5-9-14(18)16(20)21/h14H,1-13H2,(H,20,21).
What are the key properties of 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 296.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azocan-1-yl)-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).