cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H23ClN2O3 — CID 100851387

IUPACcis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)[C@H](CNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-17(2)13(14(17)16(22)23)15(21)19-9-12(20(3)4)10-6-5-7-11(18)8-10/h5-8,12-14H,9H2,1-4H3,(H,19,21)(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyJUFLYIZPSNNLCS-MCIONIFRSA-N
MW338.84 g/mol
LogP2.42
Rot. Bonds6

About cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 100851387) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID100851387
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Namecis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCN(C)[C@H](CNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H23ClN2O3/c1-17(2)13(14(17)16(22)23)15(21)19-9-12(20(3)4)10-6-5-7-11(18)8-10/h5-8,12-14H,9H2,1-4H3,(H,19,21)(H,22,23)/t12-,13-,14+/m1/s1
InChIKeyJUFLYIZPSNNLCS-MCIONIFRSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

trans-(1S,3S)-3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 98760042
cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065623
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
1-[(3-chlorophenyl)methyl]-3-[2-(dimethylamino)-2-phenylethyl]urea
CID 110301965
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
N-[3-(3-chlorophenyl)-3-(dimethylamino)propyl]acetamide
CID 70558605
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide
CID 112506773
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 92614346
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 110304253
2-[(3-chlorophenyl)methyl-methylamino]-N-[2-(dimethylamino)-2-phenylethyl]acetamide
CID 112800289
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623936
2,4-dichloro-N-[(2R)-2-(dimethylamino)-2-phenylethyl]benzamide
CID 27230027

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 100851387) is cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CN(C)[C@H](CNC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C)c1cccc(Cl)c1.
What is the InChIKey of cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is JUFLYIZPSNNLCS-MCIONIFRSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-17(2)13(14(17)16(22)23)15(21)19-9-12(20(3)4)10-6-5-7-11(18)8-10/h5-8,12-14H,9H2,1-4H3,(H,19,21)(H,22,23)/t12-,13-,14+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 338.84 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 100851387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).