[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C17H27NO3S2 — CID 9062776

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC(C)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C17H27NO3S2/c1-11(2)18-15(19)10-21-16(20)12-8-13-4-3-5-14(9-12)17(13)22-6-7-23-17/h11-14H,3-10H2,1-2H3,(H,18,19)/t12?,13-,14+
InChIKeyUSPRRFXOMVQSKN-AGUYFDCRSA-N
MW357.54 g/mol
LogP3.06
Rot. Bonds4

About [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 9062776) has the molecular formula C17H27NO3S2 and a molecular weight of 357.54 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
PubChem CID9062776
Molecular FormulaC17H27NO3S2
Molecular Weight357.54 g/mol
Exact Mass357.14
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
SMILESCC(C)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C17H27NO3S2/c1-11(2)18-15(19)10-21-16(20)12-8-13-4-3-5-14(9-12)17(13)22-6-7-23-17/h11-14H,3-10H2,1-2H3,(H,18,19)/t12?,13-,14+
InChIKeyUSPRRFXOMVQSKN-AGUYFDCRSA-N
XLogP3.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 8959407
[2-(3,4-dimethylanilino)-2-oxoethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 9062755
[2-(N-methylanilino)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986042
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1'R,5'R)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 50986049
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
[4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)phenyl] (1'S,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
CID 18805144
[1-[(1-cyanocyclobutyl)amino]-1-oxopropan-2-yl] spiro[1,3-dithiolane-2,8'-bicyclo[3.2.1]octane]-3'-carboxylate
CID 167772565
ethyl 4-(spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbonylamino)benzoate
CID 3272356
methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
CID 90810756
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187272
N-(1-cyclobutylethyl)-2-propan-2-yloxyacetamide
CID 115769012
(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide
CID 35621269

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 9062776) is [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is CC(C)NC(=O)COC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
The InChIKey is USPRRFXOMVQSKN-AGUYFDCRSA-N. The full InChI is InChI=1S/C17H27NO3S2/c1-11(2)18-15(19)10-21-16(20)12-8-13-4-3-5-14(9-12)17(13)22-6-7-23-17/h11-14H,3-10H2,1-2H3,(H,18,19)/t12?,13-,14+.
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?
[2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 9062776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).