[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

C16H25NO3S — CID 54100350

IUPAC[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)[C@@]1(C)CCC[C@H](OC(=O)C=CS[C@@H]2CC(=O)N2)C1
InChIInChI=1S/C16H25NO3S/c1-11(2)16(3)7-4-5-12(10-16)20-15(19)6-8-21-14-9-13(18)17-14/h6,8,11-12,14H,4-5,7,9-10H2,1-3H3,(H,17,18)/t12-,14+,16-/m0/s1
InChIKeyNACMAVBRJKYMGU-BJJXKVORSA-N
MW311.45 g/mol
LogP3.23
Rot. Bonds5

About [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate

[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (PubChem CID 54100350) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Name[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
PubChem CID54100350
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)[C@@]1(C)CCC[C@H](OC(=O)C=CS[C@@H]2CC(=O)N2)C1
InChIInChI=1S/C16H25NO3S/c1-11(2)16(3)7-4-5-12(10-16)20-15(19)6-8-21-14-9-13(18)17-14/h6,8,11-12,14H,4-5,7,9-10H2,1-3H3,(H,17,18)/t12-,14+,16-/m0/s1
InChIKeyNACMAVBRJKYMGU-BJJXKVORSA-N
XLogP3.23
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 ≤ 53.23
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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Related Compounds

[(1S,3R)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 54100351
[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 57058798
[(1S,3R)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 57095414
[(2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 67837832
(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 70478345
(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
CID 70479703
(5-Methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
CID 70491328
(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2R)-1-oxidoazetidin-1-ium-2-yl]sulfanylprop-2-enoate
CID 173418129

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The IUPAC name of [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (CID 54100350) is [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is CC(C)[C@@]1(C)CCC[C@H](OC(=O)C=CS[C@@H]2CC(=O)N2)C1.
What is the InChIKey of [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The InChIKey is NACMAVBRJKYMGU-BJJXKVORSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-11(2)16(3)7-4-5-12(10-16)20-15(19)6-8-21-14-9-13(18)17-14/h6,8,11-12,14H,4-5,7,9-10H2,1-3H3,(H,17,18)/t12-,14+,16-/m0/s1.
What are the key properties of [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate has a molecular weight of 311.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl] 3-[(2R)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 54100350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).