8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid

C17H26F2N2O5 — CID 76757121

IUPAC8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC2(CCC(F)(F)CC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C17H26F2N2O5/c1-10(2)12(20-15(25)26-3)13(22)21-9-16(8-11(21)14(23)24)4-6-17(18,19)7-5-16/h10-12H,4-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyKDSNASUVSSEGLP-UHFFFAOYSA-N
MW376.40 g/mol
LogP2.25
Rot. Bonds4

About 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid

8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 76757121) has the molecular formula C17H26F2N2O5 and a molecular weight of 376.40 g/mol. Its IUPAC name is 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID76757121
Molecular FormulaC17H26F2N2O5
Molecular Weight376.40 g/mol
Exact Mass376.18
IUPAC Name8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOC(=O)NC(C(=O)N1CC2(CCC(F)(F)CC2)CC1C(=O)O)C(C)C
InChIInChI=1S/C17H26F2N2O5/c1-10(2)12(20-15(25)26-3)13(22)21-9-16(8-11(21)14(23)24)4-6-17(18,19)7-5-16/h10-12H,4-9H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyKDSNASUVSSEGLP-UHFFFAOYSA-N
XLogP2.25
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

Lisinopril specified impurity F
CID 71587933
(1R,2S,5S)-3-[(2S)-2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 57842258
(1R,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58263259
(3S)-8,8-difluoro-2-{N-[(methyloxy)carbonyl]-L-valyl}-2-azaspiro[4.5]decane-3-carboxylic acid
CID 58313132
(7S)-2,2-difluoro-6-{N-[(methyloxy)carbonyl]-L-valyl}-6-azaspiro[3.4]octane-7-carboxylic acid
CID 58313144
(1R,2S,5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58605984
methyl (2S)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3,3-dimethylbutanoyl]-4,4-difluoropyrrolidine-2-carboxylate
CID 58699789
(5S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58908565
(1R,2S)-3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 58984358
(7S)-2,2-difluoro-6-[(2S)-2-formamido-3-methylbutanoyl]-6-azaspiro[3.4]octane-7-carboxylic acid
CID 88963371
(4S)-1-[2-(4,4-difluorocyclohexyl)-2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]-4-methylpyrrolidine-2-carboxylic acid
CID 89058041
(2S)-1-[(2S)-2-[(4-cyclohexyl-1-ethoxy-1-oxobutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 90976268

Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid (CID 76757121) is 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid is COC(=O)NC(C(=O)N1CC2(CCC(F)(F)CC2)CC1C(=O)O)C(C)C.
What is the InChIKey of 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KDSNASUVSSEGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2O5/c1-10(2)12(20-15(25)26-3)13(22)21-9-16(8-11(21)14(23)24)4-6-17(18,19)7-5-16/h10-12H,4-9H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 376.40 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-2-[2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 76757121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).