(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid

C13H14N2O3 — CID 39150689

IUPAC(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCc1noc(C)c1Cn1cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9-12(10(2)18-14-9)8-15-7-3-4-11(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyDWVDDUCCBSKWDC-AATRIKPKSA-N
MW246.27 g/mol
LogP2.24
Rot. Bonds4

About (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid

(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid (PubChem CID 39150689) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid
PubChem CID39150689
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid
SMILESCc1noc(C)c1Cn1cccc1/C=C/C(=O)O
InChIInChI=1S/C13H14N2O3/c1-9-12(10(2)18-14-9)8-15-7-3-4-11(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/b6-5+
InChIKeyDWVDDUCCBSKWDC-AATRIKPKSA-N
XLogP2.24
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 122240811
(Z)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97305645
(E)-3-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methylphenyl]prop-2-enoic acid
CID 115957207
(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543861
ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
(E)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one;hydrochloride
CID 71782735
6-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]indol-5-yl]pyridine-2-carboxamide
CID 118414266
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-methylindol-3-yl]ethanone
CID 117098562
4-amino-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-2-one
CID 125180340
(Z)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 94135470
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrimidin-4-one
CID 115679422

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid (CID 39150689) is (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid is Cc1noc(C)c1Cn1cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is DWVDDUCCBSKWDC-AATRIKPKSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-9-12(10(2)18-14-9)8-15-7-3-4-11(15)5-6-13(16)17/h3-7H,8H2,1-2H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).