tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate

C15H25NO4 — CID 158907493

IUPACtert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
SMILESCC(=O)CN1CCCC[C@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO4/c1-11(17)10-16-8-6-5-7-12(14(16)19)9-13(18)20-15(2,3)4/h12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyJAENARSFPGRIDC-GFCCVEGCSA-N
MW283.37 g/mol
LogP1.94
Rot. Bonds4

About tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate

tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate (PubChem CID 158907493) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
PubChem CID158907493
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Nametert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
SMILESCC(=O)CN1CCCC[C@H](CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H25NO4/c1-11(17)10-16-8-6-5-7-12(14(16)19)9-13(18)20-15(2,3)4/h12H,5-10H2,1-4H3/t12-/m1/s1
InChIKeyJAENARSFPGRIDC-GFCCVEGCSA-N
XLogP1.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-oxo-1-(3-pyridin-4-ylpropyl)piperidin-3-yl]acetate
CID 22097720
tert-butyl 2-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetate
CID 58550089
tert-butyl 2-(1-methyl-2,6-dioxopiperidin-3-yl)acetate
CID 58127117
3-amino-1-(2-oxopropyl)piperidin-2-one
CID 71595862
2-[2-oxo-3-(sulfanylmethyl)azepan-1-yl]acetic acid
CID 13457782
tert-butyl 2-[(2S)-1-methylpiperidin-2-yl]acetate
CID 134905805
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl 2-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
CID 19930843
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
tert-butyl 2-(2-oxo-3-prop-2-ynylcyclopentyl)acetate
CID 122443653
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 165439966

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate (CID 158907493) is tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate is CC(=O)CN1CCCC[C@H](CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate?
The InChIKey is JAENARSFPGRIDC-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H25NO4/c1-11(17)10-16-8-6-5-7-12(14(16)19)9-13(18)20-15(2,3)4/h12H,5-10H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate?
tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate has a molecular weight of 283.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate is sourced from PubChem (CID 158907493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).