(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid

C19H29FN2O3 — CID 68875176

IUPAC(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
SMILESO=C(NCCCCC/C=C(/F)C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29FN2O3/c20-16(17(23)24)5-3-1-2-4-6-21-18(25)22-19-10-13-7-14(11-19)9-15(8-13)12-19/h5,13-15H,1-4,6-12H2,(H,23,24)(H2,21,22,25)/b16-5+
InChIKeyMFVHXMLXNFCLEP-FZSIALSZSA-N
MW352.45 g/mol
LogP3.75
Rot. Bonds8

About (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid

(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid (PubChem CID 68875176) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid.

Molecular Properties

Compound Name(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
PubChem CID68875176
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid
SMILESO=C(NCCCCC/C=C(/F)C(=O)O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H29FN2O3/c20-16(17(23)24)5-3-1-2-4-6-21-18(25)22-19-10-13-7-14(11-19)9-15(8-13)12-19/h5,13-15H,1-4,6-12H2,(H,23,24)(H2,21,22,25)/b16-5+
InChIKeyMFVHXMLXNFCLEP-FZSIALSZSA-N
XLogP3.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid?
The IUPAC name of (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid (CID 68875176) is (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid.
What is the SMILES notation for (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid?
The canonical SMILES for (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid is O=C(NCCCCC/C=C(/F)C(=O)O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid?
The InChIKey is MFVHXMLXNFCLEP-FZSIALSZSA-N. The full InChI is InChI=1S/C19H29FN2O3/c20-16(17(23)24)5-3-1-2-4-6-21-18(25)22-19-10-13-7-14(11-19)9-15(8-13)12-19/h5,13-15H,1-4,6-12H2,(H,23,24)(H2,21,22,25)/b16-5+.
What are the key properties of (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid?
(E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid has a molecular weight of 352.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-(1-adamantylcarbamoylamino)-2-fluorooct-2-enoic acid is sourced from PubChem (CID 68875176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).