[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C19H23Cl2N3O3 — CID 42487913

IUPAC[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)n(C2CCCC2)c1C
InChIInChI=1S/C19H23Cl2N3O3/c1-11-12(2)24(13-6-4-5-7-13)16(14(11)8-22)23-15(25)9-27-17(26)18(3)10-19(18,20)21/h13H,4-7,9-10H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyCKJHAIDBFVSHBB-SFHVURJKSA-N
MW412.32 g/mol
LogP4.16
Rot. Bonds5

About [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 42487913) has the molecular formula C19H23Cl2N3O3 and a molecular weight of 412.32 g/mol. Its IUPAC name is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID42487913
Molecular FormulaC19H23Cl2N3O3
Molecular Weight412.32 g/mol
Exact Mass411.11
IUPAC Name[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESCc1c(C#N)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)n(C2CCCC2)c1C
InChIInChI=1S/C19H23Cl2N3O3/c1-11-12(2)24(13-6-4-5-7-13)16(14(11)8-22)23-15(25)9-27-17(26)18(3)10-19(18,20)21/h13H,4-7,9-10H2,1-3H3,(H,23,25)/t18-/m0/s1
InChIKeyCKJHAIDBFVSHBB-SFHVURJKSA-N
XLogP4.16
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 42487913) is [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is Cc1c(C#N)c(NC(=O)COC(=O)[C@]2(C)CC2(Cl)Cl)n(C2CCCC2)c1C.
What is the InChIKey of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is CKJHAIDBFVSHBB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H23Cl2N3O3/c1-11-12(2)24(13-6-4-5-7-13)16(14(11)8-22)23-15(25)9-27-17(26)18(3)10-19(18,20)21/h13H,4-7,9-10H2,1-3H3,(H,23,25)/t18-/m0/s1.
What are the key properties of [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 412.32 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 42487913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).