4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine

C20H25ClN2O — CID 3086308

IUPAC4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESClc1ccc([C@@H]2[C@H]3CC[C@@H](C3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19+,20?/m0/s1
InChIKeyKIYTZWUWLDEAMW-CAHGDOEDSA-N
MW344.89 g/mol
LogP4.12
Rot. Bonds1

About 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine

4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine (PubChem CID 3086308) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine.

Molecular Properties

Compound Name4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
PubChem CID3086308
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine
SMILESClc1ccc([C@@H]2[C@H]3CC[C@@H](C3)C23CCC(N2CCOCC2)=N3)cc1
InChIInChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19+,20?/m0/s1
InChIKeyKIYTZWUWLDEAMW-CAHGDOEDSA-N
XLogP4.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The IUPAC name of 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine (CID 3086308) is 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine.
What is the SMILES notation for 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The canonical SMILES for 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine is Clc1ccc([C@@H]2[C@H]3CC[C@@H](C3)C23CCC(N2CCOCC2)=N3)cc1.
What is the InChIKey of 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
The InChIKey is KIYTZWUWLDEAMW-CAHGDOEDSA-N. The full InChI is InChI=1S/C20H25ClN2O/c21-17-5-2-14(3-6-17)19-15-1-4-16(13-15)20(19)8-7-18(22-20)23-9-11-24-12-10-23/h2-3,5-6,15-16,19H,1,4,7-13H2/t15-,16-,19+,20?/m0/s1.
What are the key properties of 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine?
4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine has a molecular weight of 344.89 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1'S,3'S,4'S)-3'-(4-chlorophenyl)spiro[3,4-dihydropyrrole-5,2'-bicyclo[2.2.1]heptane]-2-yl]morpholine is sourced from PubChem (CID 3086308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).