tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

C21H31F2N3O6 — CID 162695304

IUPACtert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)CC2(F)F
InChIInChI=1S/C21H31F2N3O6/c1-19(2,3)32-18(30)26-11-20(10-21(20,22)23)9-14(26)16(28)25-13(17(29)31-4)8-12-6-5-7-24-15(12)27/h12-14H,5-11H2,1-4H3,(H,24,27)(H,25,28)/t12-,13-,14-,20-/m0/s1
InChIKeyIAYRTZFOQTXYSP-FTIRYDQDSA-N
MW459.49 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 162695304) has the molecular formula C21H31F2N3O6 and a molecular weight of 459.49 g/mol. Its IUPAC name is tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID162695304
Molecular FormulaC21H31F2N3O6
Molecular Weight459.49 g/mol
Exact Mass459.22
IUPAC Nametert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)CC2(F)F
InChIInChI=1S/C21H31F2N3O6/c1-19(2,3)32-18(30)26-11-20(10-21(20,22)23)9-14(26)16(28)25-13(17(29)31-4)8-12-6-5-7-24-15(12)27/h12-14H,5-11H2,1-4H3,(H,24,27)(H,25,28)/t12-,13-,14-,20-/m0/s1
InChIKeyIAYRTZFOQTXYSP-FTIRYDQDSA-N
XLogP1.60
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171088226
tert-butyl (2S)-2-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4,4-dimethylpyrrolidine-1-carboxylate
CID 175458562
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
CID 163659715
(7S)-7-[[1-methoxy-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 166744890
ethane;methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 142046248
tert-butyl (2S,4R)-2-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 164701803
tert-butyl N-[4-(3,3-difluoroazetidin-1-yl)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]carbamate;ethane
CID 168941896
(3S,6S)-N-[4-(benzylamino)-3,4-dioxo-1-(2-oxopiperidin-3-yl)butan-2-yl]-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide
CID 166936686
tert-butyl N-[1-amino-1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]carbamate
CID 167238360
(3S,6S)-2,2-difluoro-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-5-(4-methoxy-1H-indole-2-carbonyl)-5-azaspiro[2.4]heptane-6-carboxamide;(3S,6S)-2,2-difluoro-5-(4-methoxy-1H-indole-2-carbonyl)-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]-4-phenylmethoxybutan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 163850894
methyl (2S)-2-[[(2S,4S)-4-methoxy-1-(4-methoxy-1H-indole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162479066
methyl (2S)-2-[[6-(6-chloro-1H-indole-2-carbonyl)-6-azaspiro[3.4]octane-7-carbonyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 162478892

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 162695304) is tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H]1C[C@@]2(CN1C(=O)OC(C)(C)C)CC2(F)F.
What is the InChIKey of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is IAYRTZFOQTXYSP-FTIRYDQDSA-N. The full InChI is InChI=1S/C21H31F2N3O6/c1-19(2,3)32-18(30)26-11-20(10-21(20,22)23)9-14(26)16(28)25-13(17(29)31-4)8-12-6-5-7-24-15(12)27/h12-14H,5-11H2,1-4H3,(H,24,27)(H,25,28)/t12-,13-,14-,20-/m0/s1.
What are the key properties of tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 459.49 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,6S)-2,2-difluoro-6-[[(2S)-1-methoxy-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 162695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).