N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide

C16H19BrN2O4 — CID 108950075

IUPACN-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1ccccc1Br
InChIInChI=1S/C16H19BrN2O4/c17-12-3-1-2-4-13(12)18-14(20)11-15(21)19-7-5-16(6-8-19)22-9-10-23-16/h1-4H,5-11H2,(H,18,20)
InChIKeyKOEVSDDRRPXRFL-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.14
Rot. Bonds3

About N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide

N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide (PubChem CID 108950075) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
PubChem CID108950075
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC NameN-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1ccccc1Br
InChIInChI=1S/C16H19BrN2O4/c17-12-3-1-2-4-13(12)18-14(20)11-15(21)19-7-5-16(6-8-19)22-9-10-23-16/h1-4H,5-11H2,(H,18,20)
InChIKeyKOEVSDDRRPXRFL-UHFFFAOYSA-N
XLogP2.14
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950076
N-(2,6-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950104
N-(3,4-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950105
N-(1,3-benzodioxol-5-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950080
N-(2-fluorophenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 2242080
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941979
8-(2-bromoanilino)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 61006229
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
N-(2-bromophenyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107021041
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-tert-butylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 3790965
N-(2-propan-2-ylphenyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108989738

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The IUPAC name of N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide (CID 108950075) is N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The canonical SMILES for N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide is O=C(CC(=O)N1CCC2(CC1)OCCO2)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
The InChIKey is KOEVSDDRRPXRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c17-12-3-1-2-4-13(12)18-14(20)11-15(21)19-7-5-16(6-8-19)22-9-10-23-16/h1-4H,5-11H2,(H,18,20).
What are the key properties of N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide?
N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide has a molecular weight of 383.24 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide is sourced from PubChem (CID 108950075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).