(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C19H25ClN2O4 — CID 95715874

IUPAC(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCOc3ccc(Cl)cc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25ClN2O4/c1-14(23)22-13-19(12-17(22)18(24)25)6-8-21(9-7-19)10-11-26-16-4-2-15(20)3-5-16/h2-5,17H,6-13H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyQTQOOIFWJUQVMJ-KRWDZBQOSA-N
MW380.87 g/mol
LogP2.51
Rot. Bonds5

About (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95715874) has the molecular formula C19H25ClN2O4 and a molecular weight of 380.87 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95715874
Molecular FormulaC19H25ClN2O4
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCOc3ccc(Cl)cc3)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C19H25ClN2O4/c1-14(23)22-13-19(12-17(22)18(24)25)6-8-21(9-7-19)10-11-26-16-4-2-15(20)3-5-16/h2-5,17H,6-13H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyQTQOOIFWJUQVMJ-KRWDZBQOSA-N
XLogP2.51
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95715874) is (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(CCOc3ccc(Cl)cc3)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is QTQOOIFWJUQVMJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25ClN2O4/c1-14(23)22-13-19(12-17(22)18(24)25)6-8-21(9-7-19)10-11-26-16-4-2-15(20)3-5-16/h2-5,17H,6-13H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 380.87 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-[2-(4-chlorophenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95715874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).