ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate

C18H24N2O6 — CID 101191342

IUPACethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
SMILESCCOC(=O)CON1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O6/c1-2-24-16(21)13-26-20-11-7-6-10-15(17(20)22)19-18(23)25-12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyAOYPSWXUSDKHDI-HNNXBMFYSA-N
MW364.40 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate

ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate (PubChem CID 101191342) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
PubChem CID101191342
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Nameethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate
SMILESCCOC(=O)CON1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C18H24N2O6/c1-2-24-16(21)13-26-20-11-7-6-10-15(17(20)22)19-18(23)25-12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyAOYPSWXUSDKHDI-HNNXBMFYSA-N
XLogP1.79
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
ethyl 2-[5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 3736187
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
2-[(3S,5aS)-2-oxo-3-(phenylmethoxycarbonylamino)-3,4,5,5a,6,7,8,9-octahydropyrido[1,2-b]diazepin-1-yl]acetic acid
CID 22873112
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
benzyl N-[(3S)-1-(4-iodophenyl)-2-oxopiperidin-3-yl]carbamate
CID 58778178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate?
The IUPAC name of ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate (CID 101191342) is ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate?
The canonical SMILES for ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate is CCOC(=O)CON1CCCC[C@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate?
The InChIKey is AOYPSWXUSDKHDI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-2-24-16(21)13-26-20-11-7-6-10-15(17(20)22)19-18(23)25-12-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,10-13H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate?
ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate has a molecular weight of 364.40 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]oxyacetate is sourced from PubChem (CID 101191342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).