(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C24H36F6N2O5 — CID 155831538

About (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155831538) has the molecular formula C24H36F6N2O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155831538
• Molecular Formula: C24H36F6N2O5
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.25
• IUPAC Name: (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: C1CC(N2CC[C@@]3(CN(CC4CC4)C[C@H]3COCC3CC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H34N2O.2C2HF3O2/c1-2-19(3-1)22-9-8-20(15-22)14-21(10-16-4-5-16)11-18(20)13-23-12-17-6-7-17;2*3-2(4,5)1(6)7/h16-19H,1-15H2;2*(H,6,7)/t18-,20+;;/m0../s1
• InChIKey: QEECCSYSKQPINM-DJFAPTBBSA-N
• XLogP: 4.27
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155831538) is (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is C1CC(N2CC[C@@]3(CN(CC4CC4)C[C@H]3COCC3CC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QEECCSYSKQPINM-DJFAPTBBSA-N. The full InChI is InChI=1S/C20H34N2O.2C2HF3O2/c1-2-19(3-1)22-9-8-20(15-22)14-21(10-16-4-5-16)11-18(20)13-23-12-17-6-7-17;2*3-2(4,5)1(6)7/h16-19H,1-15H2;2*(H,6,7)/t18-,20+;;/m0../s1.

What are the key properties of (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?

(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155831538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).