cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H17Cl2NO4 — CID 122065623

IUPACcis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO4/c1-15(2)11(12(15)14(21)22)13(20)18-6-10(19)7-3-8(16)5-9(17)4-7/h3-5,10-12,19H,6H2,1-2H3,(H,18,20)(H,21,22)/t10?,11-,12+/m1/s1
InChIKeyBUSDTGFHNJWIBR-SAIIYOCFSA-N
MW346.21 g/mol
LogP2.50
Rot. Bonds5

About cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122065623) has the molecular formula C15H17Cl2NO4 and a molecular weight of 346.21 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122065623
Molecular FormulaC15H17Cl2NO4
Molecular Weight346.21 g/mol
Exact Mass345.05
IUPAC Namecis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC(O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO4/c1-15(2)11(12(15)14(21)22)13(20)18-6-10(19)7-3-8(16)5-9(17)4-7/h3-5,10-12,19H,6H2,1-2H3,(H,18,20)(H,21,22)/t10?,11-,12+/m1/s1
InChIKeyBUSDTGFHNJWIBR-SAIIYOCFSA-N
XLogP2.50
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1R,3S)-3-[[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 100851387
N-[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclopropanecarboxamide
CID 96501089
cis-(1R,3S)-3-[(4-chlorophenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114091534
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-methylpiperidine-4-carboxamide
CID 111539033
3-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119792588
2,2-dimethyl-3-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 102903647
3-[2-(3-chlorophenyl)ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837092
3-amino-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119792586
(2S,5R)-5-(aminomethyl)-N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]oxolane-2-carboxamide
CID 120793942
trans-(1S,2S)-N-[(2R)-2-(3,5-dichlorophenyl)-2-hydroxyethyl]-2-nitrocyclopropane-1-carboxamide
CID 95630200
N-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-ethylsulfanylpropanamide
CID 111427466
3-[2-(2-hydroxyethyl)pentylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114145229

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122065623) is cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1C(=O)NCC(O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BUSDTGFHNJWIBR-SAIIYOCFSA-N. The full InChI is InChI=1S/C15H17Cl2NO4/c1-15(2)11(12(15)14(21)22)13(20)18-6-10(19)7-3-8(16)5-9(17)4-7/h3-5,10-12,19H,6H2,1-2H3,(H,18,20)(H,21,22)/t10?,11-,12+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 346.21 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).