(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H31F3N2O5S — CID 155827240

IUPAC(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC[C@@]2(CN(CC3CC3)C[C@H]2COC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-3-8-22(19,20)18-7-6-16(13-18)12-17(9-14-4-5-14)10-15(16)11-21-2;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyHSKIIEPEDLGJKJ-IDVLALEDSA-N
MW444.52 g/mol
LogP2.04
Rot. Bonds7

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

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155827240) has the molecular formula C18H31F3N2O5S and a molecular weight of 444.52 g/mol. Its IUPAC name is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155827240
Molecular FormulaC18H31F3N2O5S
Molecular Weight444.52 g/mol
Exact Mass444.19
IUPAC Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCCCS(=O)(=O)N1CC[C@@]2(CN(CC3CC3)C[C@H]2COC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H30N2O3S.C2HF3O2/c1-3-8-22(19,20)18-7-6-16(13-18)12-17(9-14-4-5-14)10-15(16)11-21-2;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1
InChIKeyHSKIIEPEDLGJKJ-IDVLALEDSA-N
XLogP2.04
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851937
1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830688
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
8-cyclobutyl-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864495
(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831538
cyclopent-3-en-1-yl-[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 97482154
8-(furan-2-ylmethyl)-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859618
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220
8-cyclopropylsulfonyl-4-(methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171692801
cyclobutyl-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155853117
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155830989

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155827240) is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is CCCS(=O)(=O)N1CC[C@@]2(CN(CC3CC3)C[C@H]2COC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is HSKIIEPEDLGJKJ-IDVLALEDSA-N. The full InChI is InChI=1S/C16H30N2O3S.C2HF3O2/c1-3-8-22(19,20)18-7-6-16(13-18)12-17(9-14-4-5-14)10-15(16)11-21-2;3-2(4,5)1(6)7/h14-15H,3-13H2,1-2H3;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 444.52 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).