dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate

C26H32N2O7 — CID 168650206

IUPACdimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC3CCCN(C(=O)OC(C)(C)C)C3)cc2)C=CC=C1
InChIInChI=1S/C26H32N2O7/c1-26(2,3)35-25(31)27-15-8-9-20(17-27)34-19-13-11-18(12-14-19)28-16-7-6-10-21(23(29)32-4)22(28)24(30)33-5/h6-7,10-14,16,20H,8-9,15,17H2,1-5H3
InChIKeyJZELJKOVDXIMCR-UHFFFAOYSA-N
MW484.55 g/mol
LogP3.95
Rot. Bonds5

About dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168650206) has the molecular formula C26H32N2O7 and a molecular weight of 484.55 g/mol. Its IUPAC name is dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate
PubChem CID168650206
Molecular FormulaC26H32N2O7
Molecular Weight484.55 g/mol
Exact Mass484.22
IUPAC Namedimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(OC3CCCN(C(=O)OC(C)(C)C)C3)cc2)C=CC=C1
InChIInChI=1S/C26H32N2O7/c1-26(2,3)35-25(31)27-15-8-9-20(17-27)34-19-13-11-18(12-14-19)28-16-7-6-10-21(23(29)32-4)22(28)24(30)33-5/h6-7,10-14,16,20H,8-9,15,17H2,1-5H3
InChIKeyJZELJKOVDXIMCR-UHFFFAOYSA-N
XLogP3.95
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
dimethyl 1-[5-bromo-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]phenyl]azepine-2,3-dicarboxylate
CID 168648148
tert-butyl 3-[4-(furan-2-yl)phenoxy]piperidine-1-carboxylate
CID 168528418
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
dimethyl 1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azepine-2,3-dicarboxylate
CID 168646080
dimethyl 1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]azepine-2,3-dicarboxylate
CID 168648424
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
dimethyl 1-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]azepine-2,3-dicarboxylate
CID 168647017
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
dimethyl 1-[4-(4-pyrrol-1-ylpiperidin-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649315

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate (CID 168650206) is dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(OC3CCCN(C(=O)OC(C)(C)C)C3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate?
The InChIKey is JZELJKOVDXIMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7/c1-26(2,3)35-25(31)27-15-8-9-20(17-27)34-19-13-11-18(12-14-19)28-16-7-6-10-21(23(29)32-4)22(28)24(30)33-5/h6-7,10-14,16,20H,8-9,15,17H2,1-5H3.
What are the key properties of dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 484.55 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).