1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C16H22N2O5 — CID 122077530

IUPAC1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCCCOc1ccccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5/c1-22-9-4-10-23-14-6-3-2-5-13(14)17-16(21)18-8-7-12(11-18)15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyVEALXXJKPHQGQE-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.04
Rot. Bonds7

About 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122077530) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122077530
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOCCCOc1ccccc1NC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C16H22N2O5/c1-22-9-4-10-23-14-6-3-2-5-13(14)17-16(21)18-8-7-12(11-18)15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyVEALXXJKPHQGQE-UHFFFAOYSA-N
XLogP2.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.04
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

N-[2-(3-methoxypropoxy)phenyl]pyrrolidine-1-carboxamide
CID 47373598
4-benzoyl-N-[2-(2-methoxyethoxy)phenyl]piperidine-1-carboxamide
CID 47493503
1-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031385
1-[[2-(cyclopropylmethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122085447
1-[(2-aminophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63030879
1-N-(2-butoxyphenyl)-4-N,4-N-dimethylpiperidine-1,4-dicarboxamide
CID 87035683
(3S,4S)-3,4-dihydroxy-N-[2-(3-phenylpropoxy)phenyl]piperidine-1-carboxamide
CID 118761290
N-[2-(2-methoxyethoxy)phenyl]-3-phenylpiperazine-1-carboxamide
CID 72938413
1-[[3-chloro-2-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078161
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
1-[[2-(2,2-difluoroethoxy)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102580
1-[2-(2-methoxyethoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793768

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122077530) is 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is COCCCOc1ccccc1NC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VEALXXJKPHQGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-22-9-4-10-23-14-6-3-2-5-13(14)17-16(21)18-8-7-12(11-18)15(19)20/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 322.36 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-methoxypropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122077530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).