1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H20Cl2N2O5 — CID 122088694

IUPAC1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20Cl2N2O5/c1-16(14(21)22)3-4-20(9-16)15(23)19-10-7-11(17)13(12(18)8-10)25-6-5-24-2/h7-8H,3-6,9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeySNOQVBYUGQYAQR-UHFFFAOYSA-N
MW391.25 g/mol
LogP3.35
Rot. Bonds6

About 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122088694) has the molecular formula C16H20Cl2N2O5 and a molecular weight of 391.25 g/mol. Its IUPAC name is 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122088694
Molecular FormulaC16H20Cl2N2O5
Molecular Weight391.25 g/mol
Exact Mass390.07
IUPAC Name1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C16H20Cl2N2O5/c1-16(14(21)22)3-4-20(9-16)15(23)19-10-7-11(17)13(12(18)8-10)25-6-5-24-2/h7-8H,3-6,9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeySNOQVBYUGQYAQR-UHFFFAOYSA-N
XLogP3.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
(3S)-N-[3,5-dichloro-4-(2-methoxyethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 129372498
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
3-methyl-1-[(3-propan-2-yl-4-propoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 139022286
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-(3-methoxypropylcarbamoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63149085

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122088694) is 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COCCOc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SNOQVBYUGQYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O5/c1-16(14(21)22)3-4-20(9-16)15(23)19-10-7-11(17)13(12(18)8-10)25-6-5-24-2/h7-8H,3-6,9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 391.25 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).