4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide

C15H18N2O3 — CID 76941839

IUPAC4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(C=CC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C15H18N2O3/c16-15(20)13-4-1-11(2-5-13)3-6-14(19)17-8-7-12(9-17)10-18/h1-6,12,18H,7-10H2,(H2,16,20)
InChIKeyJJGHUVQKFJZLIN-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.64
Rot. Bonds4

About 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide

4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 76941839) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID76941839
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESNC(=O)c1ccc(C=CC(=O)N2CCC(CO)C2)cc1
InChIInChI=1S/C15H18N2O3/c16-15(20)13-4-1-11(2-5-13)3-6-14(19)17-8-7-12(9-17)10-18/h1-6,12,18H,7-10H2,(H2,16,20)
InChIKeyJJGHUVQKFJZLIN-UHFFFAOYSA-N
XLogP0.64
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 43589542
4-[(E)-3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 60957895
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941838
4-[(E)-3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzamide
CID 75535665
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
1-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 77108853
(E)-3-(4-chlorophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 54878379
(E)-1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 62064087
2-[1-[(E)-3-(4-aminophenyl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 115344455
(E)-3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 43422109
4-(3-oxo-3-piperidin-1-ylprop-1-enyl)benzamide
CID 77047625

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 76941839) is 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide is NC(=O)c1ccc(C=CC(=O)N2CCC(CO)C2)cc1.
What is the InChIKey of 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is JJGHUVQKFJZLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-15(20)13-4-1-11(2-5-13)3-6-14(19)17-8-7-12(9-17)10-18/h1-6,12,18H,7-10H2,(H2,16,20).
What are the key properties of 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide?
4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 274.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 76941839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).