tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate

C38H57N3O8 — CID 170758019

IUPACtert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](NC(=O)C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)[C@@H](C)OCC3CCCCC3)CC2)cc1
InChIInChI=1S/C38H57N3O8/c1-26(48-24-27-9-7-6-8-10-27)32(34(43)40-19-15-29(16-20-40)28-11-13-30(14-12-28)35(44)46-5)39-33(42)31-23-41(36(45)49-37(2,3)4)25-38(31)17-21-47-22-18-38/h11-14,26-27,29,31-32H,6-10,15-25H2,1-5H3,(H,39,42)/t26-,31?,32+/m1/s1
InChIKeyAKFSICGJJBRUCB-ZGFNBTPGSA-N
MW683.89 g/mol
LogP5.31
Rot. Bonds9

About tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate

tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 170758019) has the molecular formula C38H57N3O8 and a molecular weight of 683.89 g/mol. Its IUPAC name is tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
PubChem CID170758019
Molecular FormulaC38H57N3O8
Molecular Weight683.89 g/mol
Exact Mass683.41
IUPAC Nametert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)[C@@H](NC(=O)C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)[C@@H](C)OCC3CCCCC3)CC2)cc1
InChIInChI=1S/C38H57N3O8/c1-26(48-24-27-9-7-6-8-10-27)32(34(43)40-19-15-29(16-20-40)28-11-13-30(14-12-28)35(44)46-5)39-33(42)31-23-41(36(45)49-37(2,3)4)25-38(31)17-21-47-22-18-38/h11-14,26-27,29,31-32H,6-10,15-25H2,1-5H3,(H,39,42)/t26-,31?,32+/m1/s1
InChIKeyAKFSICGJJBRUCB-ZGFNBTPGSA-N
XLogP5.31
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.89
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate with MolForge

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Related Compounds

N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperidin-1-yl]-1-oxobutan-2-yl]-2-(2-methylthiazete-4-carbonyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;ethane;molecular hydrogen
CID 170757858
tert-butyl 4-[(5S)-5-[[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]carbamoyl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octan-7-yl]indole-1-carboxylate
CID 170755706
ethane;methyl 4-[1-[3-(cyclohexylmethoxy)-2-(2-methylpropanoylamino)butanoyl]piperidin-4-yl]benzoate;2-methyl-N-[[6-(oxan-4-yl)-2-pyridinyl]-(oxolan-2-yl)methyl]butanamide;molecular hydrogen
CID 164604307
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (5S)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-5-[[(2R,3R)-3-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)-1-oxo-1-[4-(trifluoromethyl)piperidin-1-yl]butan-2-yl]carbamoyl]-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 175981322
7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-morpholin-4-yl-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594173
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
(5S)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-7-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164604870
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
(5R)-7-(1-benzylpyrazole-4-carbonyl)-N-[(2S,3R)-3-(cyclohexylmethoxy)-1-[3-(methoxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 171594227
N-[(2S,3R)-3-(cyclohexylmethoxy)-1-oxo-1-piperidin-1-ylbutan-2-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6,6-dioxo-6λ6-thia-2-azaspiro[3.4]octane-8-carboxamide
CID 170758173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate (CID 170758019) is tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is COC(=O)c1ccc(C2CCN(C(=O)[C@@H](NC(=O)C3CN(C(=O)OC(C)(C)C)CC34CCOCC4)[C@@H](C)OCC3CCCCC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is AKFSICGJJBRUCB-ZGFNBTPGSA-N. The full InChI is InChI=1S/C38H57N3O8/c1-26(48-24-27-9-7-6-8-10-27)32(34(43)40-19-15-29(16-20-40)28-11-13-30(14-12-28)35(44)46-5)39-33(42)31-23-41(36(45)49-37(2,3)4)25-38(31)17-21-47-22-18-38/h11-14,26-27,29,31-32H,6-10,15-25H2,1-5H3,(H,39,42)/t26-,31?,32+/m1/s1.
What are the key properties of tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate?
tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2S,3R)-3-(cyclohexylmethoxy)-1-[4-(4-methoxycarbonylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]-8-oxa-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 170758019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).