[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate

C14H17BrN2O5 — CID 4264667

IUPAC[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
SMILESCC(OC(=O)CCCOc1cccc(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C14H17BrN2O5/c1-9(13(19)17-14(16)20)22-12(18)6-3-7-21-11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7H2,1H3,(H3,16,17,19,20)
InChIKeyJRVAWHSSTGDLID-UHFFFAOYSA-N
MW373.20 g/mol
LogP1.73
Rot. Bonds7

About [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate (PubChem CID 4264667) has the molecular formula C14H17BrN2O5 and a molecular weight of 373.20 g/mol. Its IUPAC name is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate.

Molecular Properties

Compound Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
PubChem CID4264667
Molecular FormulaC14H17BrN2O5
Molecular Weight373.20 g/mol
Exact Mass372.03
IUPAC Name[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
SMILESCC(OC(=O)CCCOc1cccc(Br)c1)C(=O)NC(N)=O
InChIInChI=1S/C14H17BrN2O5/c1-9(13(19)17-14(16)20)22-12(18)6-3-7-21-11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7H2,1H3,(H3,16,17,19,20)
InChIKeyJRVAWHSSTGDLID-UHFFFAOYSA-N
XLogP1.73
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate
CID 7212107
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(2-ethoxyphenoxy)butanoate
CID 7147645
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylphenoxy)acetate
CID 8910633
[2-(carbamoylamino)-2-oxoethyl] 3-(3-bromophenoxy)propanoate
CID 7880305
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3-(3-methylphenoxy)propanoate
CID 7840296
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 37290830
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139385
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(3-bromophenoxy)acetate
CID 7970509
4-(3-bromophenoxy)butanethioamide
CID 24706403
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(3-methylphenoxy)butanoate
CID 46619102

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The IUPAC name of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate (CID 4264667) is [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate.
What is the SMILES notation for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The canonical SMILES for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate is CC(OC(=O)CCCOc1cccc(Br)c1)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
The InChIKey is JRVAWHSSTGDLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O5/c1-9(13(19)17-14(16)20)22-12(18)6-3-7-21-11-5-2-4-10(15)8-11/h2,4-5,8-9H,3,6-7H2,1H3,(H3,16,17,19,20).
What are the key properties of [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate?
[1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate has a molecular weight of 373.20 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3-bromophenoxy)butanoate is sourced from PubChem (CID 4264667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).