(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H27NO3 — CID 98165229

IUPAC(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1cccc(COC2CCOCC2)c1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H27NO3/c23-21(20-12-15-4-5-18(20)11-15)22-13-16-2-1-3-17(10-16)14-25-19-6-8-24-9-7-19/h1-5,10,15,18-20H,6-9,11-14H2,(H,22,23)/t15-,18-,20-/m0/s1
InChIKeyIMXUELKHMHIOAV-QSFXBCCZSA-N
MW341.45 g/mol
LogP3.21
Rot. Bonds6

About (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 98165229) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID98165229
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESO=C(NCc1cccc(COC2CCOCC2)c1)[C@H]1C[C@H]2C=C[C@H]1C2
InChIInChI=1S/C21H27NO3/c23-21(20-12-15-4-5-18(20)11-15)22-13-16-2-1-3-17(10-16)14-25-19-6-8-24-9-7-19/h1-5,10,15,18-20H,6-9,11-14H2,(H,22,23)/t15-,18-,20-/m0/s1
InChIKeyIMXUELKHMHIOAV-QSFXBCCZSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 98165229) is (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is O=C(NCc1cccc(COC2CCOCC2)c1)[C@H]1C[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is IMXUELKHMHIOAV-QSFXBCCZSA-N. The full InChI is InChI=1S/C21H27NO3/c23-21(20-12-15-4-5-18(20)11-15)22-13-16-2-1-3-17(10-16)14-25-19-6-8-24-9-7-19/h1-5,10,15,18-20H,6-9,11-14H2,(H,22,23)/t15-,18-,20-/m0/s1.
What are the key properties of (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 341.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 98165229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).