methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate

C17H22N2O4 — CID 124626533

IUPACmethyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@@H]2CCCCC(=O)N2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-8-6-12(7-9-13)10-11-18-16(21)14-4-2-3-5-15(20)19-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyOIWIRCDTUHOWRW-AWEZNQCLSA-N
MW318.37 g/mol
LogP1.19
Rot. Bonds5

About methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate

methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate (PubChem CID 124626533) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
PubChem CID124626533
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)[C@@H]2CCCCC(=O)N2)cc1
InChIInChI=1S/C17H22N2O4/c1-23-17(22)13-8-6-12(7-9-13)10-11-18-16(21)14-4-2-3-5-15(20)19-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1
InChIKeyOIWIRCDTUHOWRW-AWEZNQCLSA-N
XLogP1.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate (CID 124626533) is methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)[C@@H]2CCCCC(=O)N2)cc1.
What is the InChIKey of methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate?
The InChIKey is OIWIRCDTUHOWRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-23-17(22)13-8-6-12(7-9-13)10-11-18-16(21)14-4-2-3-5-15(20)19-14/h6-9,14H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)/t14-/m0/s1.
What are the key properties of methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate?
methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate has a molecular weight of 318.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(2S)-7-oxoazepane-2-carbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 124626533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).