methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate

C16H20N2O4 — CID 146099779

IUPACmethyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C16H20N2O4/c1-22-15(20)3-2-9-17-16(21)12-4-6-13(7-5-12)18-10-8-14(19)11-18/h2-7,14,19H,8-11H2,1H3,(H,17,21)/b3-2+
InChIKeyDYJAGQOBIMFLQR-NSCUHMNNSA-N
MW304.35 g/mol
LogP0.72
Rot. Bonds5

About methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate

methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate (PubChem CID 146099779) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate
PubChem CID146099779
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Namemethyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1ccc(N2CCC(O)C2)cc1
InChIInChI=1S/C16H20N2O4/c1-22-15(20)3-2-9-17-16(21)12-4-6-13(7-5-12)18-10-8-14(19)11-18/h2-7,14,19H,8-11H2,1H3,(H,17,21)/b3-2+
InChIKeyDYJAGQOBIMFLQR-NSCUHMNNSA-N
XLogP0.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-4-[[4-(2-hydroxyethoxy)benzoyl]amino]but-2-enoate
CID 146099757
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
4-(4-hydroxypiperidin-1-yl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 111464649
4-(3-methoxypyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
CID 91813626
4-[(3R)-3-hydroxypiperidin-1-yl]benzoic acid
CID 94373368
N-[(2-ethylphenyl)methyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111540046
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 110640583
N-[2-(4-fluorophenyl)ethyl]-4-[(3R)-3-methoxypyrrolidin-1-yl]benzamide
CID 99874395
N-[(2-methoxyphenyl)methyl]-4-(3-methoxypyrrolidin-1-yl)benzamide
CID 91813629
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
N-[1-(4-chlorophenyl)-3-hydroxypropyl]-4-(3-hydroxypyrrolidin-1-yl)benzamide
CID 166309726
methyl (E)-4-[(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)amino]but-2-enoate
CID 146099739

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate (CID 146099779) is methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1ccc(N2CCC(O)C2)cc1.
What is the InChIKey of methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate?
The InChIKey is DYJAGQOBIMFLQR-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-22-15(20)3-2-9-17-16(21)12-4-6-13(7-5-12)18-10-8-14(19)11-18/h2-7,14,19H,8-11H2,1H3,(H,17,21)/b3-2+.
What are the key properties of methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate?
methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[4-(3-hydroxypyrrolidin-1-yl)benzoyl]amino]but-2-enoate is sourced from PubChem (CID 146099779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).