tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate

C23H36N2O6 — CID 163659715

IUPACtert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-22(2,3)31-21(29)25-14-23(10-7-11-23)13-17(25)19(27)24-16(20(28)30-4)12-15-8-5-6-9-18(15)26/h15-17H,5-14H2,1-4H3,(H,24,27)/t15-,16-,17?/m0/s1
InChIKeyFMIPYPSTUNQUIQ-PYNWJHIZSA-N
MW436.55 g/mol
LogP2.97
Rot. Bonds5

About tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate

tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 163659715) has the molecular formula C23H36N2O6 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID163659715
Molecular FormulaC23H36N2O6
Molecular Weight436.55 g/mol
Exact Mass436.26
IUPAC Nametert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate
SMILESCOC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H36N2O6/c1-22(2,3)31-21(29)25-14-23(10-7-11-23)13-17(25)19(27)24-16(20(28)30-4)12-15-8-5-6-9-18(15)26/h15-17H,5-14H2,1-4H3,(H,24,27)/t15-,16-,17?/m0/s1
InChIKeyFMIPYPSTUNQUIQ-PYNWJHIZSA-N
XLogP2.97
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate with MolForge

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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
bis(tert-butyl 3-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate);7-chloro-4-methoxy-1H-indole-2-carboxylic acid;methyl (2S)-2-(2-azaspiro[4.5]decane-3-carbonylamino)-3-[(1S)-2-oxocyclohexyl]propanoate;methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate;hydrochloride
CID 163743600
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
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
methyl (2S)-2-[[2-(7-chloro-4-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carbonyl]amino]-3-[(1S)-2-oxocyclohexyl]propanoate
CID 163743601
(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
methyl 2-acetamido-3-(2-oxocyclohexyl)propanoate
CID 59471171
(1-methylpiperidin-4-yl) 6-[[1-cyano-2-(2-oxocyclopentyl)ethyl]carbamoyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 158559599
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1S)-2-oxocyclohexyl]butanoate
CID 146433223
tert-butyl (3S,3aS,6aR)-3-[[(2S)-3-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 166893777
N-[1-cyano-2-(2-oxocyclohexyl)ethyl]-2-(5-methoxy-1H-indole-2-carbonyl)-2-azaspiro[4.5]decane-3-carboxamide
CID 163748742
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of 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) is tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate is COC(=O)[C@H](C[C@@H]1CCCCC1=O)NC(=O)C1CC2(CCC2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is FMIPYPSTUNQUIQ-PYNWJHIZSA-N. The full InChI is InChI=1S/C23H36N2O6/c1-22(2,3)31-21(29)25-14-23(10-7-11-23)13-17(25)19(27)24-16(20(28)30-4)12-15-8-5-6-9-18(15)26/h15-17H,5-14H2,1-4H3,(H,24,27)/t15-,16-,17?/m0/s1.
What are the key properties of tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate?
tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(2S)-1-methoxy-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 163659715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).