[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C14H17NO6S — CID 7871822

IUPAC[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO6S/c16-7-10-1-3-11(4-2-10)14(18)21-8-13(17)15-12-5-6-22(19,20)9-12/h1-4,12,16H,5-9H2,(H,15,17)/t12-/m1/s1
InChIKeyWKDCNBZDPXFEJW-GFCCVEGCSA-N
MW327.36 g/mol
LogP-0.36
Rot. Bonds5

About [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 7871822) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID7871822
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Name[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(COC(=O)c1ccc(CO)cc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17NO6S/c16-7-10-1-3-11(4-2-10)14(18)21-8-13(17)15-12-5-6-22(19,20)9-12/h1-4,12,16H,5-9H2,(H,15,17)/t12-/m1/s1
InChIKeyWKDCNBZDPXFEJW-GFCCVEGCSA-N
XLogP-0.36
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 15978199
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-nitrobenzoate
CID 2646616
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2646618
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 6601387
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535906
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2999970
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 3983722
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656970
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 7871822) is [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(COC(=O)c1ccc(CO)cc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is WKDCNBZDPXFEJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17NO6S/c16-7-10-1-3-11(4-2-10)14(18)21-8-13(17)15-12-5-6-22(19,20)9-12/h1-4,12,16H,5-9H2,(H,15,17)/t12-/m1/s1.
What are the key properties of [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 327.36 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 7871822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).