[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

C18H26ClNO5S — CID 23310476

IUPAC[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClNO5S/c1-16(2-3-26(23,24)11-16)20-14(21)9-25-15(22)17-5-12-4-13(6-17)8-18(19,7-12)10-17/h12-13H,2-11H2,1H3,(H,20,21)/t12-,13-,16-,17?,18?/m0/s1
InChIKeyHCIAOXQCZWOGLX-UVKINOHLSA-N
MW403.93 g/mol
LogP1.80
Rot. Bonds4

About [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (PubChem CID 23310476) has the molecular formula C18H26ClNO5S and a molecular weight of 403.93 g/mol. Its IUPAC name is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
PubChem CID23310476
Molecular FormulaC18H26ClNO5S
Molecular Weight403.93 g/mol
Exact Mass403.12
IUPAC Name[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
SMILESC[C@]1(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)CCS(=O)(=O)C1
InChIInChI=1S/C18H26ClNO5S/c1-16(2-3-26(23,24)11-16)20-14(21)9-25-15(22)17-5-12-4-13(6-17)8-18(19,7-12)10-17/h12-13H,2-11H2,1H3,(H,20,21)/t12-,13-,16-,17?,18?/m0/s1
InChIKeyHCIAOXQCZWOGLX-UVKINOHLSA-N
XLogP1.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.93
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(1-adamantyl)acetate
CID 7970737
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 2406578
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843970
[2-(4-bromoanilino)-2-oxoethyl] (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98288431
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447991
[2-(2-chloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844088
[2-(2,4-dimethylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7448096
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843912
[2-(2,4-dichloroanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7844136
[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl] 3-chloroadamantane-1-carboxylate
CID 5202139

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The IUPAC name of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate (CID 23310476) is [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate.
What is the SMILES notation for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The canonical SMILES for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is C[C@]1(NC(=O)COC(=O)C23C[C@@H]4C[C@H](CC(Cl)(C4)C2)C3)CCS(=O)(=O)C1.
What is the InChIKey of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
The InChIKey is HCIAOXQCZWOGLX-UVKINOHLSA-N. The full InChI is InChI=1S/C18H26ClNO5S/c1-16(2-3-26(23,24)11-16)20-14(21)9-25-15(22)17-5-12-4-13(6-17)8-18(19,7-12)10-17/h12-13H,2-11H2,1H3,(H,20,21)/t12-,13-,16-,17?,18?/m0/s1.
What are the key properties of [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate?
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate has a molecular weight of 403.93 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate is sourced from PubChem (CID 23310476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).