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

C16H21N3O4 — CID 70688968

IUPAC(2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H21N3O4/c17-15(22)13-3-2-10-19(13)14(21)4-1-9-18-16(23)11-5-7-12(20)8-6-11/h5-8,13,20H,1-4,9-10H2,(H2,17,22)(H,18,23)/t13-/m0/s1
InChIKeyOOLHISNPFKVFKX-ZDUSSCGKSA-N
MW319.36 g/mol
LogP0.38
Rot. Bonds6

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

(2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 70688968) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID70688968
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H21N3O4/c17-15(22)13-3-2-10-19(13)14(21)4-1-9-18-16(23)11-5-7-12(20)8-6-11/h5-8,13,20H,1-4,9-10H2,(H2,17,22)(H,18,23)/t13-/m0/s1
InChIKeyOOLHISNPFKVFKX-ZDUSSCGKSA-N
XLogP0.38
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.38
H-Bond Donors ≤ 53
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-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide (CID 70688968) is (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1.
What is the InChIKey of (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is OOLHISNPFKVFKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O4/c17-15(22)13-3-2-10-19(13)14(21)4-1-9-18-16(23)11-5-7-12(20)8-6-11/h5-8,13,20H,1-4,9-10H2,(H2,17,22)(H,18,23)/t13-/m0/s1.
What are the key properties of (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 319.36 g/mol, XLogP of 0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70688968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).