[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

C16H25NO3S — CID 67837832

IUPAC[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)[C@@H]1CC[C@H](C)CC1OC(=O)C=CS[C@H]1CC(=O)N1
InChIInChI=1S/C16H25NO3S/c1-10(2)12-5-4-11(3)8-13(12)20-16(19)6-7-21-15-9-14(18)17-15/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,17,18)/t11-,12-,13?,15-/m0/s1
InChIKeyQJZTTWCYEFAAON-VKXBSSMUSA-N
MW311.45 g/mol
LogP3.08
Rot. Bonds5

About [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (PubChem CID 67837832) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Name[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
PubChem CID67837832
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)[C@@H]1CC[C@H](C)CC1OC(=O)C=CS[C@H]1CC(=O)N1
InChIInChI=1S/C16H25NO3S/c1-10(2)12-5-4-11(3)8-13(12)20-16(19)6-7-21-15-9-14(18)17-15/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,17,18)/t11-,12-,13?,15-/m0/s1
InChIKeyQJZTTWCYEFAAON-VKXBSSMUSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The IUPAC name of [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (CID 67837832) is [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is CC(C)[C@@H]1CC[C@H](C)CC1OC(=O)C=CS[C@H]1CC(=O)N1.
What is the InChIKey of [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The InChIKey is QJZTTWCYEFAAON-VKXBSSMUSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-10(2)12-5-4-11(3)8-13(12)20-16(19)6-7-21-15-9-14(18)17-15/h6-7,10-13,15H,4-5,8-9H2,1-3H3,(H,17,18)/t11-,12-,13?,15-/m0/s1.
What are the key properties of [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate has a molecular weight of 311.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 67837832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).