tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate

C21H32N2O8 — CID 70285444

IUPACtert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate
SMILESCOCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2O)cc1OC
InChIInChI=1S/C21H32N2O8/c1-21(2,3)30-20(26)31-23-10-6-7-16(24)15(12-23)22-19(25)14-8-9-17(29-13-27-4)18(11-14)28-5/h8-9,11,15-16,24H,6-7,10,12-13H2,1-5H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyIOQGARCGVZDQDB-HZPDHXFCSA-N
MW440.49 g/mol
LogP2.10
Rot. Bonds7

About tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate

tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate (PubChem CID 70285444) has the molecular formula C21H32N2O8 and a molecular weight of 440.49 g/mol. Its IUPAC name is tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate
PubChem CID70285444
Molecular FormulaC21H32N2O8
Molecular Weight440.49 g/mol
Exact Mass440.22
IUPAC Nametert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate
SMILESCOCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2O)cc1OC
InChIInChI=1S/C21H32N2O8/c1-21(2,3)30-20(26)31-23-10-6-7-16(24)15(12-23)22-19(25)14-8-9-17(29-13-27-4)18(11-14)28-5/h8-9,11,15-16,24H,6-7,10,12-13H2,1-5H3,(H,22,25)/t15-,16-/m1/s1
InChIKeyIOQGARCGVZDQDB-HZPDHXFCSA-N
XLogP2.10
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R)-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-6-(methoxymethoxy)benzoyl]benzoate
CID 70283068
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[2-fluoro-3-methoxy-6-(methoxymethoxy)benzoyl]benzoate
CID 70284806
[(3R,4R)-3-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]azepan-4-yl] 4-[3-(methoxymethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]benzoate
CID 70287014
[4-[[4-(methoxymethoxy)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidin-3-yl] 4-[5-methoxy-2-(methoxymethoxy)benzoyl]benzoate
CID 70285378
4-butoxy-3-methoxy-N-[(1S,2R)-2-methylcyclohexyl]benzamide
CID 9404491
N-[2-(hydroxymethyl)cyclopentyl]-3,4-dimethoxybenzamide
CID 103751338
N-[2-(aminomethyl)cyclopentyl]-3,4-dimethoxybenzamide;hydrochloride
CID 119602992
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
3,4-dimethoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 35232205
3-methoxy-N-[(1R,2R)-2-methylcyclohexyl]-4-propan-2-yloxybenzamide
CID 51550324
3-methoxy-N-[(1R,2S)-2-methylcyclohexyl]-4-propan-2-yloxybenzamide
CID 51550322
N-(2-chlorocyclohexyl)-3,4-dimethoxybenzamide
CID 114301169

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate?
The IUPAC name of tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate (CID 70285444) is tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate is COCOc1ccc(C(=O)N[C@@H]2CN(OC(=O)OC(C)(C)C)CCC[C@H]2O)cc1OC.
What is the InChIKey of tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate?
The InChIKey is IOQGARCGVZDQDB-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H32N2O8/c1-21(2,3)30-20(26)31-23-10-6-7-16(24)15(12-23)22-19(25)14-8-9-17(29-13-27-4)18(11-14)28-5/h8-9,11,15-16,24H,6-7,10,12-13H2,1-5H3,(H,22,25)/t15-,16-/m1/s1.
What are the key properties of tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate?
tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate has a molecular weight of 440.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3R,4R)-4-hydroxy-3-[[3-methoxy-4-(methoxymethoxy)benzoyl]amino]azepan-1-yl] carbonate is sourced from PubChem (CID 70285444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).