ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate

C12H22N2O4 — CID 107405958

IUPACethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H22N2O4/c1-3-18-10(15)9-13-11(16)14-7-4-5-12(2,17)6-8-14/h17H,3-9H2,1-2H3,(H,13,16)
InChIKeyVANYGYMJVHXQNZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.50
Rot. Bonds3

About ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate

ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate (PubChem CID 107405958) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
PubChem CID107405958
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H22N2O4/c1-3-18-10(15)9-13-11(16)14-7-4-5-12(2,17)6-8-14/h17H,3-9H2,1-2H3,(H,13,16)
InChIKeyVANYGYMJVHXQNZ-UHFFFAOYSA-N
XLogP0.50
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 55166847
2-[[(4-hydroxy-4-methylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 107405577
N-butyl-4-hydroxy-4-methylazepane-1-carboxamide
CID 107404101
4-hydroxy-4-methylazepane-1-carbohydrazide
CID 107405919
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
ethyl 2-[(3-aminopiperidine-1-carbonyl)amino]acetate
CID 61403470
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63149281
2-[4-[(2-ethoxy-2-oxoethyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61206204
ethyl 2-[[4-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]amino]acetate
CID 20907546
1-[(2-ethoxy-2-oxoethyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 113431021
ethyl 2-[[(5R)-7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]amino]acetate
CID 25278147

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate (CID 107405958) is ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate is CCOC(=O)CNC(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate?
The InChIKey is VANYGYMJVHXQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-18-10(15)9-13-11(16)14-7-4-5-12(2,17)6-8-14/h17H,3-9H2,1-2H3,(H,13,16).
What are the key properties of ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate?
ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate has a molecular weight of 258.32 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]acetate is sourced from PubChem (CID 107405958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).