methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate

C20H26N4O4 — CID 97343044

IUPACmethyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCOC[C@@H]1c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H26N4O4/c1-14-19(15(2)24(22-14)12-16-7-5-4-6-8-16)17-13-28-10-9-23(17)18(25)11-21-20(26)27-3/h4-8,17H,9-13H2,1-3H3,(H,21,26)/t17-/m1/s1
InChIKeyKOWKZPIXJHFDKM-QGZVFWFLSA-N
MW386.45 g/mol
LogP1.80
Rot. Bonds5

About methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate

methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate (PubChem CID 97343044) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate
PubChem CID97343044
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Namemethyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCOC[C@@H]1c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C20H26N4O4/c1-14-19(15(2)24(22-14)12-16-7-5-4-6-8-16)17-13-28-10-9-23(17)18(25)11-21-20(26)27-3/h4-8,17H,9-13H2,1-3H3,(H,21,26)/t17-/m1/s1
InChIKeyKOWKZPIXJHFDKM-QGZVFWFLSA-N
XLogP1.80
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate (CID 97343044) is methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCOC[C@@H]1c1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate?
The InChIKey is KOWKZPIXJHFDKM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14-19(15(2)24(22-14)12-16-7-5-4-6-8-16)17-13-28-10-9-23(17)18(25)11-21-20(26)27-3/h4-8,17H,9-13H2,1-3H3,(H,21,26)/t17-/m1/s1.
What are the key properties of methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 97343044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).