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

C18H23NO6S — CID 7703996

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-24-10-13-2-4-14(5-3-13)18(21)25-11-17(20)19(15-6-7-15)16-8-9-26(22,23)12-16/h2-5,15-16H,6-12H2,1H3/t16-/m1/s1
InChIKeyURRGTCZBRSZDIV-MRXNPFEDSA-N
MW381.45 g/mol
LogP1.17
Rot. Bonds7

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

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate (PubChem CID 7703996) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
PubChem CID7703996
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
SMILESCOCc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-24-10-13-2-4-14(5-3-13)18(21)25-11-17(20)19(15-6-7-15)16-8-9-26(22,23)12-16/h2-5,15-16H,6-12H2,1H3/t16-/m1/s1
InChIKeyURRGTCZBRSZDIV-MRXNPFEDSA-N
XLogP1.17
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate with MolForge

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7704087
ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7705996
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate (CID 7703996) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate is COCc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
The InChIKey is URRGTCZBRSZDIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-24-10-13-2-4-14(5-3-13)18(21)25-11-17(20)19(15-6-7-15)16-8-9-26(22,23)12-16/h2-5,15-16H,6-12H2,1H3/t16-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate has a molecular weight of 381.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate is sourced from PubChem (CID 7703996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).