[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

C18H27NO6S — CID 7470444

IUPAC[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO6S/c1-19(14-2-3-26(23,24)10-14)15(20)9-25-16(21)17-5-12-4-13(6-17)8-18(22,7-12)11-17/h12-14,22H,2-11H2,1H3/t12-,13+,14-,17?,18?/m0/s1
InChIKeyCZGWOBZIEIIUPU-NSKAOLIHSA-N
MW385.48 g/mol
LogP0.51
Rot. Bonds4

About [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 7470444) has the molecular formula C18H27NO6S and a molecular weight of 385.48 g/mol. Its IUPAC name is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID7470444
Molecular FormulaC18H27NO6S
Molecular Weight385.48 g/mol
Exact Mass385.16
IUPAC Name[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
SMILESCN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H27NO6S/c1-19(14-2-3-26(23,24)10-14)15(20)9-25-16(21)17-5-12-4-13(6-17)8-18(22,7-12)11-17/h12-14,22H,2-11H2,1H3/t12-,13+,14-,17?,18?/m0/s1
InChIKeyCZGWOBZIEIIUPU-NSKAOLIHSA-N
XLogP0.51
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate with MolForge

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Related Compounds

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 23304190
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7117343
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 98296938
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
N-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethoxy)-N-methylacetamide
CID 110678224
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 7455369
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] anthracene-9-carboxylate
CID 7786570
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7727165

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate (CID 7470444) is [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is CN(C(=O)COC(=O)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is CZGWOBZIEIIUPU-NSKAOLIHSA-N. The full InChI is InChI=1S/C18H27NO6S/c1-19(14-2-3-26(23,24)10-14)15(20)9-25-16(21)17-5-12-4-13(6-17)8-18(22,7-12)11-17/h12-14,22H,2-11H2,1H3/t12-,13+,14-,17?,18?/m0/s1.
What are the key properties of [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate?
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 385.48 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 7470444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).