5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide

C14H18BrNO3 — CID 98234418

IUPAC5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-7-4-11(15)19-13(7)14(18)16-12-9-3-2-8(5-9)10(12)6-17/h4,8-10,12,17H,2-3,5-6H2,1H3,(H,16,18)/t8-,9-,10-,12+/m0/s1
InChIKeyVIFOQEORIJOWFU-QFOLPQNPSA-N
MW328.21 g/mol
LogP2.49
Rot. Bonds3

About 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide

5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide (PubChem CID 98234418) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide
PubChem CID98234418
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide
SMILESCc1cc(Br)oc1C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO
InChIInChI=1S/C14H18BrNO3/c1-7-4-11(15)19-13(7)14(18)16-12-9-3-2-8(5-9)10(12)6-17/h4,8-10,12,17H,2-3,5-6H2,1H3,(H,16,18)/t8-,9-,10-,12+/m0/s1
InChIKeyVIFOQEORIJOWFU-QFOLPQNPSA-N
XLogP2.49
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide (CID 98234418) is 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide is Cc1cc(Br)oc1C(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1CO.
What is the InChIKey of 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide?
The InChIKey is VIFOQEORIJOWFU-QFOLPQNPSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-7-4-11(15)19-13(7)14(18)16-12-9-3-2-8(5-9)10(12)6-17/h4,8-10,12,17H,2-3,5-6H2,1H3,(H,16,18)/t8-,9-,10-,12+/m0/s1.
What are the key properties of 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide?
5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide has a molecular weight of 328.21 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1S,2R,3S,4S)-3-(hydroxymethyl)-2-bicyclo[2.2.1]heptanyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 98234418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).