4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine

C16H25N3O — CID 129015795

IUPAC4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine
SMILESCC1(C)C(CCn2ccnc2)C2C(N3CCOCC3)[C@H]21
InChIInChI=1S/C16H25N3O/c1-16(2)12(3-5-18-6-4-17-11-18)13-14(16)15(13)19-7-9-20-10-8-19/h4,6,11-15H,3,5,7-10H2,1-2H3/t12?,13?,14-,15?/m0/s1
InChIKeyFQRMIJUTRWOANR-YFXXHVASSA-N
MW275.40 g/mol
LogP1.88
Rot. Bonds4

About 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine

4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine (PubChem CID 129015795) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine.

Molecular Properties

Compound Name4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine
PubChem CID129015795
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine
SMILESCC1(C)C(CCn2ccnc2)C2C(N3CCOCC3)[C@H]21
InChIInChI=1S/C16H25N3O/c1-16(2)12(3-5-18-6-4-17-11-18)13-14(16)15(13)19-7-9-20-10-8-19/h4,6,11-15H,3,5,7-10H2,1-2H3/t12?,13?,14-,15?/m0/s1
InChIKeyFQRMIJUTRWOANR-YFXXHVASSA-N
XLogP1.88
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine?
The IUPAC name of 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine (CID 129015795) is 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine.
What is the SMILES notation for 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine?
The canonical SMILES for 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine is CC1(C)C(CCn2ccnc2)C2C(N3CCOCC3)[C@H]21.
What is the InChIKey of 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine?
The InChIKey is FQRMIJUTRWOANR-YFXXHVASSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2)12(3-5-18-6-4-17-11-18)13-14(16)15(13)19-7-9-20-10-8-19/h4,6,11-15H,3,5,7-10H2,1-2H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine?
4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine has a molecular weight of 275.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3S)-3-(2-imidazol-1-ylethyl)-2,2-dimethyl-5-bicyclo[2.1.0]pentanyl]morpholine is sourced from PubChem (CID 129015795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).