cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H20N2O3 — CID 122112666

IUPACcis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc(C)n1
InChIInChI=1S/C15H20N2O3/c1-8-5-10(6-9(2)17-8)7-16-13(18)11-12(14(19)20)15(11,3)4/h5-6,11-12H,7H2,1-4H3,(H,16,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyXPMDPRRBXPRDNG-NWDGAFQWSA-N
MW276.34 g/mol
LogP1.67
Rot. Bonds4

About cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122112666) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122112666
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namecis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCc1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc(C)n1
InChIInChI=1S/C15H20N2O3/c1-8-5-10(6-9(2)17-8)7-16-13(18)11-12(14(19)20)15(11,3)4/h5-6,11-12H,7H2,1-4H3,(H,16,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyXPMDPRRBXPRDNG-NWDGAFQWSA-N
XLogP1.67
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-2,2-dimethyl-3-(pyridin-4-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 52902154
2-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 122101524
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
cis-(1R,3S)-2,2-dimethyl-3-(1H-pyrrol-3-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106384464
3-[(4-cyanophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835964
2,2-dimethyl-3-[(5-methylfuran-2-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835246
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
2,2-dimethyl-3-[(3-methyl-2-pyridinyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 64835828
cis-(1R,3S)-2,2-dimethyl-3-(1,2-oxazol-5-ylmethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 106414836
2,2-dimethyl-3-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 114124827
cis-(1S,3R)-2,2-dimethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065712
cis-(1R,3S)-2,2-dimethyl-3-[[4-(pyrazol-1-ylmethyl)phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122099583

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122112666) is cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is Cc1cc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)cc(C)n1.
What is the InChIKey of cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XPMDPRRBXPRDNG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-8-5-10(6-9(2)17-8)7-16-13(18)11-12(14(19)20)15(11,3)4/h5-6,11-12H,7H2,1-4H3,(H,16,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 276.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2,6-dimethyl-4-pyridinyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122112666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).