(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate

C10H11FN2O2 — CID 142577915

IUPAC(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate
SMILESNC(N)=CC(=O)OCc1cccc(F)c1
InChIInChI=1S/C10H11FN2O2/c11-8-3-1-2-7(4-8)6-15-10(14)5-9(12)13/h1-5H,6,12-13H2
InChIKeySUEMSMGERNUGAO-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.63
Rot. Bonds3

About (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate

(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate (PubChem CID 142577915) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate
PubChem CID142577915
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate
SMILESNC(N)=CC(=O)OCc1cccc(F)c1
InChIInChI=1S/C10H11FN2O2/c11-8-3-1-2-7(4-8)6-15-10(14)5-9(12)13/h1-5H,6,12-13H2
InChIKeySUEMSMGERNUGAO-UHFFFAOYSA-N
XLogP0.63
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(3-fluorophenyl)methyl 2-cyclopentylacetate
CID 78760193
2-[3-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 60604617
(3-fluorophenyl)methyl (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622453
(E)-3-[4-[(3-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 22476623
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405
(3-fluorophenyl)methyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 78760378
(3-carbamoylphenyl)methyl 3-(4-fluorophenyl)prop-2-enoate
CID 76861544
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
(3-fluorophenyl)methyl 5-chloro-2-hydroxybenzoate
CID 1252914
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
CID 78902302

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate?
The IUPAC name of (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate (CID 142577915) is (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate?
The canonical SMILES for (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate is NC(N)=CC(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate?
The InChIKey is SUEMSMGERNUGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c11-8-3-1-2-7(4-8)6-15-10(14)5-9(12)13/h1-5H,6,12-13H2.
What are the key properties of (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate?
(3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate has a molecular weight of 210.21 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3,3-diaminoprop-2-enoate is sourced from PubChem (CID 142577915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).