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

C16H25NO3S — CID 70478345

IUPAC(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)C1(C)CCCC(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-UGWHAMFMSA-N
MW311.45 g/mol
LogP3.23
Rot. Bonds5

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

(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (PubChem CID 70478345) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.

Molecular Properties

Compound Name(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
PubChem CID70478345
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate
SMILESCC(C)C1(C)CCCC(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-UGWHAMFMSA-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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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The IUPAC name of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate (CID 70478345) is (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate.
What is the SMILES notation for (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The canonical SMILES for (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is CC(C)C1(C)CCCC(OC(=O)C=CS[C@H]2CC(=O)N2)C1.
What is the InChIKey of (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
The InChIKey is NACMAVBRJKYMGU-UGWHAMFMSA-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 (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate?
(3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-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 (3-methyl-3-propan-2-ylcyclohexyl) 3-[(2S)-4-oxoazetidin-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 70478345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).