4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

C19H29NO4S — CID 8571377

IUPAC4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-18(2,3)15-7-9-16(10-8-15)24-12-5-6-17(21)20-19(4)11-13-25(22,23)14-19/h7-10H,5-6,11-14H2,1-4H3,(H,20,21)/t19-/m0/s1
InChIKeyYMFLKHHSJXQBKZ-IBGZPJMESA-N
MW367.51 g/mol
LogP2.84
Rot. Bonds6

About 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide

4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (PubChem CID 8571377) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
PubChem CID8571377
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H29NO4S/c1-18(2,3)15-7-9-16(10-8-15)24-12-5-6-17(21)20-19(4)11-13-25(22,23)14-19/h7-10H,5-6,11-14H2,1-4H3,(H,20,21)/t19-/m0/s1
InChIKeyYMFLKHHSJXQBKZ-IBGZPJMESA-N
XLogP2.84
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethoxyphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide
CID 8849501
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(4-propan-2-ylphenoxy)propanamide
CID 95151921
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
4-(3-methylbutoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 51146186
2-[2-(4-chlorophenoxy)ethyl-methylamino]-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 46614584
5-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60940763
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580606
4-[3-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-3-oxopropyl]benzoic acid
CID 125153020
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-(3-methyl-1,1-dioxothiolan-3-yl)-4-oxo-4-phenylbutanamide
CID 78789298
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide (CID 8571377) is 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is CC(C)(C)c1ccc(OCCCC(=O)N[C@@]2(C)CCS(=O)(=O)C2)cc1.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
The InChIKey is YMFLKHHSJXQBKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29NO4S/c1-18(2,3)15-7-9-16(10-8-15)24-12-5-6-17(21)20-19(4)11-13-25(22,23)14-19/h7-10H,5-6,11-14H2,1-4H3,(H,20,21)/t19-/m0/s1.
What are the key properties of 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide?
4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide has a molecular weight of 367.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]butanamide is sourced from PubChem (CID 8571377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).