(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

C17H23N3O4 — CID 70688967

IUPAC(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H23N3O4/c1-24-13-8-6-12(7-9-13)17(23)19-10-2-5-15(21)20-11-3-4-14(20)16(18)22/h6-9,14H,2-5,10-11H2,1H3,(H2,18,22)(H,19,23)/t14-/m0/s1
InChIKeyVHNWGOQBNWUHHP-AWEZNQCLSA-N
MW333.39 g/mol
LogP0.68
Rot. Bonds7

About (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70688967) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID70688967
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1
InChIInChI=1S/C17H23N3O4/c1-24-13-8-6-12(7-9-13)17(23)19-10-2-5-15(21)20-11-3-4-14(20)16(18)22/h6-9,14H,2-5,10-11H2,1H3,(H2,18,22)(H,19,23)/t14-/m0/s1
InChIKeyVHNWGOQBNWUHHP-AWEZNQCLSA-N
XLogP0.68
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.68
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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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 70688967) is (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is COc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1.
What is the InChIKey of (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is VHNWGOQBNWUHHP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-24-13-8-6-12(7-9-13)17(23)19-10-2-5-15(21)20-11-3-4-14(20)16(18)22/h6-9,14H,2-5,10-11H2,1H3,(H2,18,22)(H,19,23)/t14-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 333.39 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-methoxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).