(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C20H28N2O5 — CID 2999218

IUPAC(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-15(2)18(21-20(25)27-13-16-9-5-3-6-10-16)19(24)26-14-17(23)22-11-7-4-8-12-22/h3,5-6,9-10,15,18H,4,7-8,11-14H2,1-2H3,(H,21,25)
InChIKeyNKIKANOKTSXHAQ-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.49
Rot. Bonds7

About (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate

(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 2999218) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID2999218
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1
InChIInChI=1S/C20H28N2O5/c1-15(2)18(21-20(25)27-13-16-9-5-3-6-10-16)19(24)26-14-17(23)22-11-7-4-8-12-22/h3,5-6,9-10,15,18H,4,7-8,11-14H2,1-2H3,(H,21,25)
InChIKeyNKIKANOKTSXHAQ-UHFFFAOYSA-N
XLogP2.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
benzyl N-[(2S)-1-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 51953666
benzyl N-(1-piperidin-1-yl-1-sulfanylidenepropan-2-yl)carbamate
CID 22592468
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898609
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[(2S)-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propan-2-yl]carbamate
CID 18157233
benzyl N-[(2S,3S)-3-methyl-1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentan-2-yl]carbamate
CID 55937257
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 2999218) is (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1CCCCC1.
What is the InChIKey of (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NKIKANOKTSXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-15(2)18(21-20(25)27-13-16-9-5-3-6-10-16)19(24)26-14-17(23)22-11-7-4-8-12-22/h3,5-6,9-10,15,18H,4,7-8,11-14H2,1-2H3,(H,21,25).
What are the key properties of (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
(2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 376.45 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-piperidin-1-ylethyl) 3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 2999218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).