tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C27H37NO7 — CID 54253597

IUPACtert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)OC(C)(C)C)CC2O)cc1
InChIInChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-16-22(29)25(23(30)17-28)19-10-12-21(13-11-19)34-15-7-14-33-18-20-8-5-6-9-24(20)32-4/h5-6,8-13,22-23,25,29-30H,7,14-18H2,1-4H3
InChIKeyQYLXYUCCZNXXAL-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.74
Rot. Bonds9

About tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 54253597) has the molecular formula C27H37NO7 and a molecular weight of 487.59 g/mol. Its IUPAC name is tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
PubChem CID54253597
Molecular FormulaC27H37NO7
Molecular Weight487.59 g/mol
Exact Mass487.26
IUPAC Nametert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
SMILESCOc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)OC(C)(C)C)CC2O)cc1
InChIInChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-16-22(29)25(23(30)17-28)19-10-12-21(13-11-19)34-15-7-14-33-18-20-8-5-6-9-24(20)32-4/h5-6,8-13,22-23,25,29-30H,7,14-18H2,1-4H3
InChIKeyQYLXYUCCZNXXAL-UHFFFAOYSA-N
XLogP3.74
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,5S)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(pyridin-4-ylmethoxy)piperidine-1-carboxylate
CID 57120380
tert-butyl 3-[2-[2-(hydroxymethyl)phenoxy]ethoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68501214
tert-butyl (3S)-3-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68633732
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[2-(3-methylsulfonylpropyl)phenoxy]ethoxy]piperidine-1-carboxylate
CID 68503699
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[2-[N-(3-methoxypropyl)anilino]-2-oxoethoxy]piperidine-1-carboxylate
CID 68503007
tert-butyl 4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3-[(1-methylbenzimidazol-4-yl)methoxy]piperidine-1-carboxylate
CID 68505774
4-[3-[(2-methoxyphenyl)methoxy]propoxy]benzoic acid
CID 66770573
1-(2-methylpropanoyloxy)ethyl (3S,5R)-3-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 89276771
tert-butyl 3,5-bis[(4-chlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 76635115
tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 91405240
tert-butyl 3-[[2-[(5-methoxy-2-oxopentyl)amino]-4-methylphenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
CID 68503478
N-[2-[2-[2-[1-(2-aminopropanoyl)-5-hydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxyethoxy]phenyl]ethyl]acetamide
CID 69106973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 54253597) is tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COc1ccccc1COCCCOc1ccc(C2C(O)CN(C(=O)OC(C)(C)C)CC2O)cc1.
What is the InChIKey of tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
The InChIKey is QYLXYUCCZNXXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO7/c1-27(2,3)35-26(31)28-16-22(29)25(23(30)17-28)19-10-12-21(13-11-19)34-15-7-14-33-18-20-8-5-6-9-24(20)32-4/h5-6,8-13,22-23,25,29-30H,7,14-18H2,1-4H3.
What are the key properties of tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?
tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 487.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dihydroxy-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 54253597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).