N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

C18H29FN4O4 — CID 170774905

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)CO2
InChIInChI=1S/C18H29FN4O4/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-27-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+
InChIKeyYLTUPOBXUOYYPC-SNAWJCMRSA-N
MW384.45 g/mol
LogP0.72
Rot. Bonds5

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 170774905) has the molecular formula C18H29FN4O4 and a molecular weight of 384.45 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID170774905
Molecular FormulaC18H29FN4O4
Molecular Weight384.45 g/mol
Exact Mass384.22
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)CO2
InChIInChI=1S/C18H29FN4O4/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-27-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+
InChIKeyYLTUPOBXUOYYPC-SNAWJCMRSA-N
XLogP0.72
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 166115783
(2S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 167202305
(4S)-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 167202306
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-(dimethylamino)but-2-enoyl]-N-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 168983522
N-(1-amino-3-methyl-1-oxobutan-2-yl)-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 170774904
N-(1-amino-1-oxobutan-2-yl)-N-methyl-3-prop-2-enoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
CID 172835130

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (CID 170774905) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is CC(C)C(C(N)=O)N(C)C(=O)N1CCC2(CC1)CN(C(=O)/C=C/CF)CO2.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is YLTUPOBXUOYYPC-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H29FN4O4/c1-13(2)15(16(20)25)21(3)17(26)22-9-6-18(7-10-22)11-23(12-27-18)14(24)5-4-8-19/h4-5,13,15H,6-12H2,1-3H3,(H2,20,25)/b5-4+.
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-3-[(E)-4-fluorobut-2-enoyl]-N-methyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 170774905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).