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

C20H28N2O5 — CID 22946050

IUPACtert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCCC(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-17(23)13-22-12-8-7-11-16(18(22)24)21-19(25)26-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)
InChIKeyYBYUPODAFRZRII-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.64
Rot. Bonds5

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

tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate (PubChem CID 22946050) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
PubChem CID22946050
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCCCC(NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H28N2O5/c1-20(2,3)27-17(23)13-22-12-8-7-11-16(18(22)24)21-19(25)26-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25)
InChIKeyYBYUPODAFRZRII-UHFFFAOYSA-N
XLogP2.64
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 101271377
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
benzyl N-[(3S)-1-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]oxyethylamino]-2-oxoethyl]-2-oxopiperidin-3-yl]carbamate
CID 149433891
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 165439966
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate (CID 22946050) is tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate is CC(C)(C)OC(=O)CN1CCCCC(NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate?
The InChIKey is YBYUPODAFRZRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)27-17(23)13-22-12-8-7-11-16(18(22)24)21-19(25)26-14-15-9-5-4-6-10-15/h4-6,9-10,16H,7-8,11-14H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate?
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate has a molecular weight of 376.45 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate is sourced from PubChem (CID 22946050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).