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

C18H30F3N3O4 — CID 155851937

IUPAC(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O2.C2HF3O2/c1-17(2)15(20)19-7-6-16(12-19)11-18(8-13-4-5-13)9-14(16)10-21-3;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyAEIMXVFBKHNFAI-KUARMEPBSA-N
MW409.45 g/mol
LogP1.98
Rot. Bonds4

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

(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155851937) has the molecular formula C18H30F3N3O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155851937
Molecular FormulaC18H30F3N3O4
Molecular Weight409.45 g/mol
Exact Mass409.22
IUPAC Name(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N3O2.C2HF3O2/c1-17(2)15(20)19-7-6-16(12-19)11-18(8-13-4-5-13)9-14(16)10-21-3;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)/t14-,16+;/m0./s1
InChIKeyAEIMXVFBKHNFAI-KUARMEPBSA-N
XLogP1.98
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S,5S)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125213110
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
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-7-propylsulfonyl-2,7-diazaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155827240
cyclopent-3-en-1-yl-[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 97482154
8-cyclobutyl-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155864495
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(5-methylthiophen-2-yl)methanone
CID 97484929
(4S,5R)-7-cyclobutyl-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831538
8-(furan-2-ylmethyl)-4-(methoxymethyl)-2-(oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859618
cyclobutyl-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155853117
8-(cyclobutylmethyl)-4-(methoxymethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171693220
[(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)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 155851937) is (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is COC[C@@H]1CN(CC2CC2)C[C@@]12CCN(C(=O)N(C)C)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AEIMXVFBKHNFAI-KUARMEPBSA-N. The full InChI is InChI=1S/C16H29N3O2.C2HF3O2/c1-17(2)15(20)19-7-6-16(12-19)11-18(8-13-4-5-13)9-14(16)10-21-3;3-2(4,5)1(6)7/h13-14H,4-12H2,1-3H3;(H,6,7)/t14-,16+;/m0./s1.
What are the key properties of (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 409.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).