1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid

C11H18N2O5 — CID 64563347

IUPAC1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESCOC(=O)NC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C11H18N2O5/c1-18-11(17)12-9(14)7-13-6-4-2-3-5-8(13)10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyJNKNRJLOPDAFRY-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.20
Rot. Bonds3

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

1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid (PubChem CID 64563347) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
PubChem CID64563347
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid
SMILESCOC(=O)NC(=O)CN1CCCCCC1C(=O)O
InChIInChI=1S/C11H18N2O5/c1-18-11(17)12-9(14)7-13-6-4-2-3-5-8(13)10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17)
InChIKeyJNKNRJLOPDAFRY-UHFFFAOYSA-N
XLogP0.20
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43442143
1-[2-(carbamoylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64562960
1-[2-(carbamoylamino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441026
1-[2-(methoxycarbonylamino)-2-oxoethyl]-4-methylpiperidine-2-carboxylic acid
CID 114426797
ethyl 1-[2-(methoxycarbonylamino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62011895
1-[2-oxo-2-(propylamino)ethyl]azepane-2-carboxylic acid
CID 64564538
methyl N-[2-[2-(methylaminomethyl)piperidin-1-yl]acetyl]carbamate
CID 63250167
1-[2-(2-acetamidoethylamino)-2-oxoethyl]azepane-2-carboxylic acid
CID 64564329
1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]azepane-2-carboxylic acid
CID 64563925
1-[2-oxo-2-(pentan-3-ylamino)ethyl]piperidine-2-carboxylic acid
CID 61489667
1-[2-oxo-2-(pentan-2-ylamino)ethyl]azepane-2-carboxylic acid
CID 64564717
1-[2-(methoxycarbonylamino)-2-oxoethyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79369030

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid (CID 64563347) is 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid is COC(=O)NC(=O)CN1CCCCCC1C(=O)O.
What is the InChIKey of 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid?
The InChIKey is JNKNRJLOPDAFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-18-11(17)12-9(14)7-13-6-4-2-3-5-8(13)10(15)16/h8H,2-7H2,1H3,(H,15,16)(H,12,14,17).
What are the key properties of 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid?
1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid has a molecular weight of 258.27 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxycarbonylamino)-2-oxoethyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64563347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).