cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

C20H22N2O4 — CID 122066426

IUPACcis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Cn2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2=O)cc1
InChIInChI=1S/C20H22N2O4/c1-12-6-8-13(9-7-12)11-22-10-4-5-14(18(22)24)21-17(23)15-16(19(25)26)20(15,2)3/h4-10,15-16H,11H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1
InChIKeyYNOPLLCCQQEENA-JKSUJKDBSA-N
MW354.41 g/mol
LogP2.50
Rot. Bonds5

About cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066426) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066426
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(Cn2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2=O)cc1
InChIInChI=1S/C20H22N2O4/c1-12-6-8-13(9-7-12)11-22-10-4-5-14(18(22)24)21-17(23)15-16(19(25)26)20(15,2)3/h4-10,15-16H,11H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1
InChIKeyYNOPLLCCQQEENA-JKSUJKDBSA-N
XLogP2.50
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122066426) is cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(Cn2cccc(NC(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)c2=O)cc1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is YNOPLLCCQQEENA-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-6-8-13(9-7-12)11-22-10-4-5-14(18(22)24)21-17(23)15-16(19(25)26)20(15,2)3/h4-10,15-16H,11H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[[1-[(4-methylphenyl)methyl]-2-oxo-3-pyridinyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).