[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate

C19H29NO5S — CID 7970737

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESC[C@]1(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO5S/c1-18(2-3-26(23,24)12-18)20-16(21)11-25-17(22)10-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,2-12H2,1H3,(H,20,21)/t13?,14?,15?,18-,19?/m0/s1
InChIKeyWRWURFLFIBXUAU-ZSWVUIPGSA-N
MW383.51 g/mol
LogP1.83
Rot. Bonds5

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate (PubChem CID 7970737) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
PubChem CID7970737
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
SMILESC[C@]1(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C19H29NO5S/c1-18(2-3-26(23,24)12-18)20-16(21)11-25-17(22)10-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,2-12H2,1H3,(H,20,21)/t13?,14?,15?,18-,19?/m0/s1
InChIKeyWRWURFLFIBXUAU-ZSWVUIPGSA-N
XLogP1.83
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate with MolForge

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 23310476
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8011225
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
2-(1-aminocyclopentyl)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 64685407
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704746
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140794
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7951647
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] thiophene-2-carboxylate
CID 16524117
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-yloxyacetate
CID 8821291
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 8759060
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616439

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate (CID 7970737) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate is C[C@]1(NC(=O)COC(=O)CC23CC4CC(CC(C4)C2)C3)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
The InChIKey is WRWURFLFIBXUAU-ZSWVUIPGSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-18(2-3-26(23,24)12-18)20-16(21)11-25-17(22)10-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,2-12H2,1H3,(H,20,21)/t13?,14?,15?,18-,19?/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate has a molecular weight of 383.51 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate is sourced from PubChem (CID 7970737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).