N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

C19H27ClN2O3 — CID 55874024

IUPACN-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2CCCN2C(=O)C(C)C)cc1Cl
InChIInChI=1S/C19H27ClN2O3/c1-12(2)11-25-17-8-7-14(10-15(17)20)21-18(23)16-6-5-9-22(16)19(24)13(3)4/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,21,23)
InChIKeyJODTZIUCNJUKNR-UHFFFAOYSA-N
MW366.89 g/mol
LogP3.96
Rot. Bonds6

About N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide

N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 55874024) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
PubChem CID55874024
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC NameN-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
SMILESCC(C)COc1ccc(NC(=O)C2CCCN2C(=O)C(C)C)cc1Cl
InChIInChI=1S/C19H27ClN2O3/c1-12(2)11-25-17-8-7-14(10-15(17)20)21-18(23)16-6-5-9-22(16)19(24)13(3)4/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,21,23)
InChIKeyJODTZIUCNJUKNR-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide (CID 55874024) is N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is CC(C)COc1ccc(NC(=O)C2CCCN2C(=O)C(C)C)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
The InChIKey is JODTZIUCNJUKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O3/c1-12(2)11-25-17-8-7-14(10-15(17)20)21-18(23)16-6-5-9-22(16)19(24)13(3)4/h7-8,10,12-13,16H,5-6,9,11H2,1-4H3,(H,21,23).
What are the key properties of N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide?
N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 366.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methylpropoxy)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55874024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).