1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H21ClN2O4 — CID 122085016

IUPAC1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1c(Cl)cccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)23-13-11(17)5-4-6-12(13)18-15(22)19-8-7-16(3,9-19)14(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyZKDBWELNCJELOZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP3.46
Rot. Bonds4

About 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122085016) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122085016
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(C)Oc1c(Cl)cccc1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C16H21ClN2O4/c1-10(2)23-13-11(17)5-4-6-12(13)18-15(22)19-8-7-16(3,9-19)14(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,22)(H,20,21)
InChIKeyZKDBWELNCJELOZ-UHFFFAOYSA-N
XLogP3.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-chloro-3-(difluoromethyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089782
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
3-methyl-1-[(2-piperidin-1-ylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073838
1-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122089952
N-(3-chloro-2-propan-2-yloxyphenyl)-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 71870273
1-[(2-cyclopentylsulfanylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075784
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076306

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122085016) is 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC(C)Oc1c(Cl)cccc1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZKDBWELNCJELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-10(2)23-13-11(17)5-4-6-12(13)18-15(22)19-8-7-16(3,9-19)14(20)21/h4-6,10H,7-9H2,1-3H3,(H,18,22)(H,20,21).
What are the key properties of 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122085016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).