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

C20H29NO6S — CID 23304190

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO6S/c22-17(21(15-1-2-15)16-3-4-28(25,26)11-16)10-27-18(23)19-6-13-5-14(7-19)9-20(24,8-13)12-19/h13-16,24H,1-12H2/t13-,14-,16+,19?,20?/m1/s1
InChIKeyBYXKXZFWJZBMBF-NGWYPBGASA-N
MW411.52 g/mol
LogP1.04
Rot. Bonds5

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

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (PubChem CID 23304190) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
PubChem CID23304190
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
SMILESO=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO6S/c22-17(21(15-1-2-15)16-3-4-28(25,26)11-16)10-27-18(23)19-6-13-5-14(7-19)9-20(24,8-13)12-19/h13-16,24H,1-12H2/t13-,14-,16+,19?,20?/m1/s1
InChIKeyBYXKXZFWJZBMBF-NGWYPBGASA-N
XLogP1.04
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470444
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7117343
[2-[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 129420593
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (5R,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 98296938
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-phenylcyclobutane-1-carboxylate
CID 55442785
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489777
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
CID 7697884
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate (CID 23304190) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate is O=C(COC(=O)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2)N(C1CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
The InChIKey is BYXKXZFWJZBMBF-NGWYPBGASA-N. The full InChI is InChI=1S/C20H29NO6S/c22-17(21(15-1-2-15)16-3-4-28(25,26)11-16)10-27-18(23)19-6-13-5-14(7-19)9-20(24,8-13)12-19/h13-16,24H,1-12H2/t13-,14-,16+,19?,20?/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 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] (5R,7R)-3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 23304190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).