3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

C17H21Cl2NO3 — CID 4729426

IUPAC3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(C(=O)Nc2cc(Cl)cc(Cl)c2)C1(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-15(2)16(3,5-6-17(15,4)14(22)23)13(21)20-12-8-10(18)7-11(19)9-12/h7-9H,5-6H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYEVQVAOBLZTNDE-UHFFFAOYSA-N
MW358.27 g/mol
LogP4.85
Rot. Bonds3

About 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid

3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (PubChem CID 4729426) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
PubChem CID4729426
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Name3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(C)(C(=O)Nc2cc(Cl)cc(Cl)c2)C1(C)C
InChIInChI=1S/C17H21Cl2NO3/c1-15(2)16(3,5-6-17(15,4)14(22)23)13(21)20-12-8-10(18)7-11(19)9-12/h7-9H,5-6H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyYEVQVAOBLZTNDE-UHFFFAOYSA-N
XLogP4.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid (CID 4729426) is 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is CC1(C(=O)O)CCC(C)(C(=O)Nc2cc(Cl)cc(Cl)c2)C1(C)C.
What is the InChIKey of 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
The InChIKey is YEVQVAOBLZTNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-15(2)16(3,5-6-17(15,4)14(22)23)13(21)20-12-8-10(18)7-11(19)9-12/h7-9H,5-6H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid?
3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid has a molecular weight of 358.27 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichlorophenyl)carbamoyl]-1,2,2,3-tetramethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 4729426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).