[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C20H25NO6S — CID 7704546

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESO=C(COc1ccc2c(c1)CCC2)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25NO6S/c22-19(21(16-5-6-16)17-8-9-28(24,25)13-17)11-27-20(23)12-26-18-7-4-14-2-1-3-15(14)10-18/h4,7,10,16-17H,1-3,5-6,8-9,11-13H2/t17-/m0/s1
InChIKeyBZRVORNCTXKCRG-KRWDZBQOSA-N
MW407.49 g/mol
LogP1.28
Rot. Bonds7

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 7704546) has the molecular formula C20H25NO6S and a molecular weight of 407.49 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID7704546
Molecular FormulaC20H25NO6S
Molecular Weight407.49 g/mol
Exact Mass407.14
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESO=C(COc1ccc2c(c1)CCC2)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H25NO6S/c22-19(21(16-5-6-16)17-8-9-28(24,25)13-17)11-27-20(23)12-26-18-7-4-14-2-1-3-15(14)10-18/h4,7,10,16-17H,1-3,5-6,8-9,11-13H2/t17-/m0/s1
InChIKeyBZRVORNCTXKCRG-KRWDZBQOSA-N
XLogP1.28
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705562
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7705996
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8925327
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597370
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304815
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 9417003
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 7704546) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is O=C(COc1ccc2c(c1)CCC2)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is BZRVORNCTXKCRG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO6S/c22-19(21(16-5-6-16)17-8-9-28(24,25)13-17)11-27-20(23)12-26-18-7-4-14-2-1-3-15(14)10-18/h4,7,10,16-17H,1-3,5-6,8-9,11-13H2/t17-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 407.49 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 7704546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).