[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C19H25NO3S2 — CID 7744282

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H25NO3S2/c1-13-4-2-3-5-16(13)20-17(21)12-23-18(22)14-6-8-15(9-7-14)19-24-10-11-25-19/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,20,21)/t13-,16+/m0/s1
InChIKeySTGYRXVSFGAADL-XJKSGUPXSA-N
MW379.55 g/mol
LogP4.02
Rot. Bonds5

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744282) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744282
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C19H25NO3S2/c1-13-4-2-3-5-16(13)20-17(21)12-23-18(22)14-6-8-15(9-7-14)19-24-10-11-25-19/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,20,21)/t13-,16+/m0/s1
InChIKeySTGYRXVSFGAADL-XJKSGUPXSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate with MolForge

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Related Compounds

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595333
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744492
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 2627211
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373637
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133536
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505899
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2551173
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670542
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 2441435
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204169

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744282) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@H]1CCCC[C@H]1NC(=O)COC(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is STGYRXVSFGAADL-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-13-4-2-3-5-16(13)20-17(21)12-23-18(22)14-6-8-15(9-7-14)19-24-10-11-25-19/h6-9,13,16,19H,2-5,10-12H2,1H3,(H,20,21)/t13-,16+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 379.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).