(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane

C21H30ClNO2 — CID 155987817

IUPAC(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)[C@@H]1CC2(CCN(C3COC3)CC2)CO[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO2/c1-15(2)19-11-21(6-8-23(9-7-21)18-12-24-13-18)14-25-20(19)16-4-3-5-17(22)10-16/h3-5,10,15,18-20H,6-9,11-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyVILFXGILYIHIRM-PMACEKPBSA-N
MW363.93 g/mol
LogP4.55
Rot. Bonds3

About (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane

(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane (PubChem CID 155987817) has the molecular formula C21H30ClNO2 and a molecular weight of 363.93 g/mol. Its IUPAC name is (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane
PubChem CID155987817
Molecular FormulaC21H30ClNO2
Molecular Weight363.93 g/mol
Exact Mass363.20
IUPAC Name(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane
SMILESCC(C)[C@@H]1CC2(CCN(C3COC3)CC2)CO[C@H]1c1cccc(Cl)c1
InChIInChI=1S/C21H30ClNO2/c1-15(2)19-11-21(6-8-23(9-7-21)18-12-24-13-18)14-25-20(19)16-4-3-5-17(22)10-16/h3-5,10,15,18-20H,6-9,11-14H2,1-2H3/t19-,20-/m0/s1
InChIKeyVILFXGILYIHIRM-PMACEKPBSA-N
XLogP4.55
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane (CID 155987817) is (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane is CC(C)[C@@H]1CC2(CCN(C3COC3)CC2)CO[C@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane?
The InChIKey is VILFXGILYIHIRM-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30ClNO2/c1-15(2)19-11-21(6-8-23(9-7-21)18-12-24-13-18)14-25-20(19)16-4-3-5-17(22)10-16/h3-5,10,15,18-20H,6-9,11-14H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane?
(3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane has a molecular weight of 363.93 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(3-chlorophenyl)-9-(oxetan-3-yl)-4-propan-2-yl-2-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 155987817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).