(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid

C16H15Cl2NO3 — CID 154872069

IUPAC(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@@H]1C(=O)N(Cc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C16H15Cl2NO3/c17-13-2-1-3-14(18)12(13)8-19(9-4-5-9)15(20)10-6-7-11(10)16(21)22/h1-3,6-7,9-11H,4-5,8H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyVPYMRCDMNQOGEZ-WDEREUQCSA-N
MW340.21 g/mol
LogP3.37
Rot. Bonds5

About (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid

(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid (PubChem CID 154872069) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid
PubChem CID154872069
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1C=C[C@@H]1C(=O)N(Cc1c(Cl)cccc1Cl)C1CC1
InChIInChI=1S/C16H15Cl2NO3/c17-13-2-1-3-14(18)12(13)8-19(9-4-5-9)15(20)10-6-7-11(10)16(21)22/h1-3,6-7,9-11H,4-5,8H2,(H,21,22)/t10-,11+/m0/s1
InChIKeyVPYMRCDMNQOGEZ-WDEREUQCSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-[(2-chloro-6-fluorophenyl)methyl-cyclopropylcarbamoyl]cyclopentane-1-carboxylic acid
CID 171912650
N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 63715633
N-cyclopropyl-N-[(2,6-dichlorophenyl)methyl]-2-(tetrazol-1-yl)acetamide
CID 146124191
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-cyclopropylamino]acetic acid
CID 54945915
5-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpentanamide
CID 107909248
3,6-dichloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylpyridine-2-carboxamide
CID 46533927
3-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-methylpropanamide
CID 55104653
2-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropylbutanamide
CID 62855039
N-(2-bromoethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopropanamine
CID 80668807
2-[(2-chloro-6-fluorophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974416
N-[(2-chloro-6-fluorophenyl)methyl]-4-cyano-N-cyclopropylbenzamide
CID 17491721
(1-cyclohexyl-2-oxopyrrolidin-3-yl)-[(2,6-dichlorophenyl)methyl]carbamic acid
CID 69078413

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid (CID 154872069) is (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid is O=C(O)[C@@H]1C=C[C@@H]1C(=O)N(Cc1c(Cl)cccc1Cl)C1CC1.
What is the InChIKey of (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid?
The InChIKey is VPYMRCDMNQOGEZ-WDEREUQCSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-13-2-1-3-14(18)12(13)8-19(9-4-5-9)15(20)10-6-7-11(10)16(21)22/h1-3,6-7,9-11H,4-5,8H2,(H,21,22)/t10-,11+/m0/s1.
What are the key properties of (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid?
(1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid has a molecular weight of 340.21 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[cyclopropyl-[(2,6-dichlorophenyl)methyl]carbamoyl]cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 154872069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).