cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate

C14H25NO3 — CID 46217865

IUPACcis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1
InChIInChI=1S/C14H25NO3/c1-9(2)13(15-10(3)16)11-6-5-7-12(8-11)14(17)18-4/h9,11-13H,5-8H2,1-4H3,(H,15,16)/t11-,12+,13-/m0/s1
InChIKeyCVGKFJFPWYFJPX-XQQFMLRXSA-N
MW255.36 g/mol
LogP2.13
Rot. Bonds4

About cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate

cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate (PubChem CID 46217865) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate
PubChem CID46217865
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Namecis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1
InChIInChI=1S/C14H25NO3/c1-9(2)13(15-10(3)16)11-6-5-7-12(8-11)14(17)18-4/h9,11-13H,5-8H2,1-4H3,(H,15,16)/t11-,12+,13-/m0/s1
InChIKeyCVGKFJFPWYFJPX-XQQFMLRXSA-N
XLogP2.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate (CID 46217865) is cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1.
What is the InChIKey of cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate?
The InChIKey is CVGKFJFPWYFJPX-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H25NO3/c1-9(2)13(15-10(3)16)11-6-5-7-12(8-11)14(17)18-4/h9,11-13H,5-8H2,1-4H3,(H,15,16)/t11-,12+,13-/m0/s1.
What are the key properties of cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate?
cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,3S)-3-[(1S)-1-acetamido-2-methylpropyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 46217865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).