methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

C17H25F2N3O4 — CID 162478869

IUPACmethyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CN1)CC(F)(F)C2
InChIInChI=1S/C17H25F2N3O4/c1-26-15(25)11(5-10-3-2-4-20-13(10)23)22-14(24)12-6-16(9-21-12)7-17(18,19)8-16/h10-12,21H,2-9H2,1H3,(H,20,23)(H,22,24)/t10-,11-,12-/m0/s1
InChIKeySBAFURYVHOXAPI-SRVKXCTJSA-N
MW373.40 g/mol
LogP0.34
Rot. Bonds5

About methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate

methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (PubChem CID 162478869) has the molecular formula C17H25F2N3O4 and a molecular weight of 373.40 g/mol. Its IUPAC name is methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
PubChem CID162478869
Molecular FormulaC17H25F2N3O4
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Namemethyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CN1)CC(F)(F)C2
InChIInChI=1S/C17H25F2N3O4/c1-26-15(25)11(5-10-3-2-4-20-13(10)23)22-14(24)12-6-16(9-21-12)7-17(18,19)8-16/h10-12,21H,2-9H2,1H3,(H,20,23)(H,22,24)/t10-,11-,12-/m0/s1
InChIKeySBAFURYVHOXAPI-SRVKXCTJSA-N
XLogP0.34
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate (CID 162478869) is methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1CC2(CN1)CC(F)(F)C2.
What is the InChIKey of methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
The InChIKey is SBAFURYVHOXAPI-SRVKXCTJSA-N. The full InChI is InChI=1S/C17H25F2N3O4/c1-26-15(25)11(5-10-3-2-4-20-13(10)23)22-14(24)12-6-16(9-21-12)7-17(18,19)8-16/h10-12,21H,2-9H2,1H3,(H,20,23)(H,22,24)/t10-,11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate?
methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate has a molecular weight of 373.40 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(7S)-2,2-difluoro-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate is sourced from PubChem (CID 162478869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).