cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C20H26ClFN2O3 — CID 122066287

IUPACcis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H26ClFN2O3/c1-10(2)24-8-7-14(17(24)11-5-6-12(21)13(22)9-11)23-18(25)15-16(19(26)27)20(15,3)4/h5-6,9-10,14-17H,7-8H2,1-4H3,(H,23,25)(H,26,27)/t14?,15-,16+,17?/m0/s1
InChIKeyGKRZIGGJMDSRJU-VUROTCPHSA-N
MW396.89 g/mol
LogP3.48
Rot. Bonds5

About cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 122066287) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID122066287
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Namecis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC(C)N1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1
InChIInChI=1S/C20H26ClFN2O3/c1-10(2)24-8-7-14(17(24)11-5-6-12(21)13(22)9-11)23-18(25)15-16(19(26)27)20(15,3)4/h5-6,9-10,14-17H,7-8H2,1-4H3,(H,23,25)(H,26,27)/t14?,15-,16+,17?/m0/s1
InChIKeyGKRZIGGJMDSRJU-VUROTCPHSA-N
XLogP3.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 122066287) is cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC(C)N1CCC(NC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)C1c1ccc(Cl)c(F)c1.
What is the InChIKey of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is GKRZIGGJMDSRJU-VUROTCPHSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c1-10(2)24-8-7-14(17(24)11-5-6-12(21)13(22)9-11)23-18(25)15-16(19(26)27)20(15,3)4/h5-6,9-10,14-17H,7-8H2,1-4H3,(H,23,25)(H,26,27)/t14?,15-,16+,17?/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[[2-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 396.89 g/mol, XLogP of 3.48, 5 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-(4-chloro-3-fluorophenyl)-1-propan-2-ylpyrrolidin-3-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 122066287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).