4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide

C13H21BrN2O3 — CID 83106807

IUPAC4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
SMILESCC(C)C(Br)C(=O)N1CCOCC1C(=O)NC1CC1
InChIInChI=1S/C13H21BrN2O3/c1-8(2)11(14)13(18)16-5-6-19-7-10(16)12(17)15-9-3-4-9/h8-11H,3-7H2,1-2H3,(H,15,17)
InChIKeyYFNHOPIMUVVYDE-UHFFFAOYSA-N
MW333.23 g/mol
LogP0.91
Rot. Bonds4

About 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide

4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide (PubChem CID 83106807) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
PubChem CID83106807
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide
SMILESCC(C)C(Br)C(=O)N1CCOCC1C(=O)NC1CC1
InChIInChI=1S/C13H21BrN2O3/c1-8(2)11(14)13(18)16-5-6-19-7-10(16)12(17)15-9-3-4-9/h8-11H,3-7H2,1-2H3,(H,15,17)
InChIKeyYFNHOPIMUVVYDE-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-4-[2-(methylamino)propanoyl]morpholine-3-carboxamide
CID 83097661
4-(2-bromo-3-methylbutanoyl)-N-propylmorpholine-3-carboxamide
CID 83106243
4-[(2R)-2-amino-4-methylpentanoyl]-N-cyclopropylmorpholine-3-carboxamide
CID 104903912
4-(2-amino-3-methylpentanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83098233
3-N-cyclopropyl-4-N-methylmorpholine-3,4-dicarboxamide
CID 116657472
N-cyclopropyl-4-(2,2-dimethylpropanoyl)morpholine-3-carboxamide
CID 83104501
4-N-(2-chloropropanoyl)-3-N-cyclopropylmorpholine-3,4-dicarboxamide
CID 83103615
4-(4-aminopentanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83096865
5-[3-(cyclopropylcarbamoyl)morpholin-4-yl]-3-methyl-5-oxopentanoic acid
CID 83098608
N-cyclopropyl-4-(2-sulfanylacetyl)morpholine-3-carboxamide
CID 83105257
2-[3-(cyclopropylcarbamoyl)morpholin-4-yl]-3-methylbutanoic acid
CID 83103583
4-(5-aminohexanoyl)-N-cyclopropylmorpholine-3-carboxamide
CID 83098457

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide?
The IUPAC name of 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide (CID 83106807) is 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide.
What is the SMILES notation for 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide?
The canonical SMILES for 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide is CC(C)C(Br)C(=O)N1CCOCC1C(=O)NC1CC1.
What is the InChIKey of 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide?
The InChIKey is YFNHOPIMUVVYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-8(2)11(14)13(18)16-5-6-19-7-10(16)12(17)15-9-3-4-9/h8-11H,3-7H2,1-2H3,(H,15,17).
What are the key properties of 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide?
4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide has a molecular weight of 333.23 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-3-methylbutanoyl)-N-cyclopropylmorpholine-3-carboxamide is sourced from PubChem (CID 83106807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).