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

C17H26F2N2O5 — CID 58313132

IUPAC(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=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)/t11-,12-/m0/s1
InChIKeyKDSNASUVSSEGLP-RYUDHWBXSA-N
MW376.40 g/mol
LogP2.25
Rot. Bonds4

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

(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 58313132) has the molecular formula C17H26F2N2O5 and a molecular weight of 376.40 g/mol. Its IUPAC name is (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID58313132
Molecular FormulaC17H26F2N2O5
Molecular Weight376.40 g/mol
Exact Mass376.18
IUPAC Name(3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=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)/t11-,12-/m0/s1
InChIKeyKDSNASUVSSEGLP-RYUDHWBXSA-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

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Frequently Asked Questions

What is the IUPAC name of (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid (CID 58313132) is (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid is COC(=O)N[C@H](C(=O)N1CC2(CCC(F)(F)CC2)C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KDSNASUVSSEGLP-RYUDHWBXSA-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)/t11-,12-/m0/s1.
What are the key properties of (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-8,8-difluoro-2-[(2S)-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 (3S)-8,8-difluoro-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 58313132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).