methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C16H23F2N3O4 — CID 162696009

IUPACmethyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1)CC2(F)F
InChIInChI=1S/C16H23F2N3O4/c1-25-14(24)10(5-9-3-2-4-19-12(9)22)21-13(23)11-6-15(8-20-11)7-16(15,17)18/h9-11,20H,2-8H2,1H3,(H,19,22)(H,21,23)/t9-,10-,11-,15-/m0/s1
InChIKeyWREFYIFFRKXSSO-VEABSNGSSA-N
MW359.37 g/mol
LogP-0.05
Rot. Bonds5

About methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 162696009) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID162696009
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Namemethyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1)CC2(F)F
InChIInChI=1S/C16H23F2N3O4/c1-25-14(24)10(5-9-3-2-4-19-12(9)22)21-13(23)11-6-15(8-20-11)7-16(15,17)18/h9-11,20H,2-8H2,1H3,(H,19,22)(H,21,23)/t9-,10-,11-,15-/m0/s1
InChIKeyWREFYIFFRKXSSO-VEABSNGSSA-N
XLogP-0.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 162696009) is methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1)CC2(F)F.
What is the InChIKey of methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is WREFYIFFRKXSSO-VEABSNGSSA-N. The full InChI is InChI=1S/C16H23F2N3O4/c1-25-14(24)10(5-9-3-2-4-19-12(9)22)21-13(23)11-6-15(8-20-11)7-16(15,17)18/h9-11,20H,2-8H2,1H3,(H,19,22)(H,21,23)/t9-,10-,11-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 359.37 g/mol, XLogP of -0.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S,6S)-2,2-difluoro-5-azaspiro[2.4]heptane-6-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 162696009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).