(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid

C16H15Cl2N3O3S — CID 141278720

IUPAC(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3c(Cl)cccc3Cl)CN2C(=O)O)CC1
InChIInChI=1S/C16H15Cl2N3O3S/c17-10-2-1-3-11(18)13(10)25-9-6-12(21(7-9)15(23)24)14(22)20-16(8-19)4-5-16/h1-3,9,12H,4-7H2,(H,20,22)(H,23,24)/t9-,12+/m1/s1
InChIKeyDNTJZJSPGABXIS-SKDRFNHKSA-N
MW400.29 g/mol
LogP3.38
Rot. Bonds4

About (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid

(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid (PubChem CID 141278720) has the molecular formula C16H15Cl2N3O3S and a molecular weight of 400.29 g/mol. Its IUPAC name is (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
PubChem CID141278720
Molecular FormulaC16H15Cl2N3O3S
Molecular Weight400.29 g/mol
Exact Mass399.02
IUPAC Name(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid
SMILESN#CC1(NC(=O)[C@@H]2C[C@@H](Sc3c(Cl)cccc3Cl)CN2C(=O)O)CC1
InChIInChI=1S/C16H15Cl2N3O3S/c17-10-2-1-3-11(18)13(10)25-9-6-12(21(7-9)15(23)24)14(22)20-16(8-19)4-5-16/h1-3,9,12H,4-7H2,(H,20,22)(H,23,24)/t9-,12+/m1/s1
InChIKeyDNTJZJSPGABXIS-SKDRFNHKSA-N
XLogP3.38
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid (CID 141278720) is (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid is N#CC1(NC(=O)[C@@H]2C[C@@H](Sc3c(Cl)cccc3Cl)CN2C(=O)O)CC1.
What is the InChIKey of (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid?
The InChIKey is DNTJZJSPGABXIS-SKDRFNHKSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S/c17-10-2-1-3-11(18)13(10)25-9-6-12(21(7-9)15(23)24)14(22)20-16(8-19)4-5-16/h1-3,9,12H,4-7H2,(H,20,22)(H,23,24)/t9-,12+/m1/s1.
What are the key properties of (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid has a molecular weight of 400.29 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-(2,6-dichlorophenyl)sulfanylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141278720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).