methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate

C15H26N2O3S — CID 8549747

IUPACmethyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(=O)N[C@H]2CCCCC2C)CCS1
InChIInChI=1S/C15H26N2O3S/c1-11-5-3-4-6-12(11)16-14(18)10-17-7-8-21-13(9-17)15(19)20-2/h11-13H,3-10H2,1-2H3,(H,16,18)/t11?,12-,13-/m0/s1
InChIKeyRRMFDJUTMYAEIM-SPOOISQMSA-N
MW314.45 g/mol
LogP1.27
Rot. Bonds4

About methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate (PubChem CID 8549747) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate
PubChem CID8549747
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Namemethyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC(=O)N[C@H]2CCCCC2C)CCS1
InChIInChI=1S/C15H26N2O3S/c1-11-5-3-4-6-12(11)16-14(18)10-17-7-8-21-13(9-17)15(19)20-2/h11-13H,3-10H2,1-2H3,(H,16,18)/t11?,12-,13-/m0/s1
InChIKeyRRMFDJUTMYAEIM-SPOOISQMSA-N
XLogP1.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate with MolForge

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Related Compounds

1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904053
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 1439119
2-[4-(methylamino)piperidin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 119923766
N-[(1S,2S)-2-methylcyclohexyl]-2-piperazin-1-ylacetamide
CID 28881157
methyl 2-[1-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]piperidin-2-yl]acetate
CID 60524224
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 62356455
2-[2-(aminomethyl)-4-methylpiperazin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 80505960
2-[(2S,3S)-2,3-dimethylthiomorpholin-4-yl]-N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]acetamide
CID 100907056
1-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8546110
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 78942385
N-[(2-methylcyclohexyl)carbamoyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 46677252
N-(2-methylcyclohexyl)-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 134051309

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate (CID 8549747) is methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(CC(=O)N[C@H]2CCCCC2C)CCS1.
What is the InChIKey of methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate?
The InChIKey is RRMFDJUTMYAEIM-SPOOISQMSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-5-3-4-6-12(11)16-14(18)10-17-7-8-21-13(9-17)15(19)20-2/h11-13H,3-10H2,1-2H3,(H,16,18)/t11?,12-,13-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate has a molecular weight of 314.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 8549747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).