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

C20H22N2O4 — CID 122066942

IUPACcis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC(Cn1ccccc1=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14(13-8-4-3-5-9-13)12-22-11-7-6-10-15(22)23/h3-11,14,16-17H,12H2,1-2H3,(H,21,24)(H,25,26)/t14?,16-,17+/m1/s1
InChIKeyWDMAXORJMUFPOJ-XMKPYSNPSA-N
MW354.41 g/mol
LogP2.06
Rot. Bonds6

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

cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 122066942) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID122066942
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namecis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC(Cn1ccccc1=O)c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14(13-8-4-3-5-9-13)12-22-11-7-6-10-15(22)23/h3-11,14,16-17H,12H2,1-2H3,(H,21,24)(H,25,26)/t14?,16-,17+/m1/s1
InChIKeyWDMAXORJMUFPOJ-XMKPYSNPSA-N
XLogP2.06
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2,2-dimethyl-3-(1-phenylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 64835939
3-methyl-N-[(1S)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]furan-2-carboxamide
CID 124847738
N-[(1R)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]furan-3-carboxamide
CID 100735320
cis-(1S,3R)-3-[[(1R)-2-carboxy-1-(3-fluorophenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 98762700
4-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoylamino]butanoic acid
CID 122013493
N-[(1S)-2-(2-oxo-1-pyridinyl)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 124875352
1-[(2S)-2-hydroxy-2-phenylethyl]pyridin-2-one
CID 36689704
1-(2-amino-2-phenylethyl)pyridin-2-one
CID 16783269
cis-(1S,3R)-2,2-dimethyl-3-[1-(2-pyrazol-1-ylphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 122065752
1-[2-[[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl]amino]-2-phenylethyl]pyridin-2-one
CID 166180141
1-(2-amino-2-phenylethyl)pyridin-2-one;hydrochloride
CID 91662965
2-methyl-3-(2-oxo-1-pyridinyl)propanoic acid
CID 60773689

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 122066942) is cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NC(Cn1ccccc1=O)c1ccccc1.
What is the InChIKey of cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WDMAXORJMUFPOJ-XMKPYSNPSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2)16(17(20)19(25)26)18(24)21-14(13-8-4-3-5-9-13)12-22-11-7-6-10-15(22)23/h3-11,14,16-17H,12H2,1-2H3,(H,21,24)(H,25,26)/t14?,16-,17+/m1/s1.
What are the key properties of cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-2,2-dimethyl-3-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).