[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

C16H23NO3S — CID 11917498

IUPAC[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)s1
InChIInChI=1S/C16H23NO3S/c1-10-6-4-5-7-13(10)17-15(18)12(3)20-16(19)14-9-8-11(2)21-14/h8-10,12-13H,4-7H2,1-3H3,(H,17,18)/t10-,12+,13+/m0/s1
InChIKeyJGOSNRLIWWEQBW-CYZMBNFOSA-N
MW309.43 g/mol
LogP3.30
Rot. Bonds4

About [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate

[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (PubChem CID 11917498) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
PubChem CID11917498
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)s1
InChIInChI=1S/C16H23NO3S/c1-10-6-4-5-7-13(10)17-15(18)12(3)20-16(19)14-9-8-11(2)21-14/h8-10,12-13H,4-7H2,1-3H3,(H,17,18)/t10-,12+,13+/m0/s1
InChIKeyJGOSNRLIWWEQBW-CYZMBNFOSA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate with MolForge

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Related Compounds

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 25163565
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-methylbenzoate
CID 11919738
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623771
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-methylbenzoate
CID 11923253
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783532
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012581
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820189
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylate
CID 43048517
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 11920859
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949887
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 30668454
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 42972403

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate (CID 11917498) is [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)s1.
What is the InChIKey of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
The InChIKey is JGOSNRLIWWEQBW-CYZMBNFOSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-10-6-4-5-7-13(10)17-15(18)12(3)20-16(19)14-9-8-11(2)21-14/h8-10,12-13H,4-7H2,1-3H3,(H,17,18)/t10-,12+,13+/m0/s1.
What are the key properties of [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate?
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate has a molecular weight of 309.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 11917498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).