dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

C30H46N2O7 — CID 163268026

IUPACdimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCCc1c(OC2CC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(C)C)C2)ccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C30H46N2O7/c1-9-23-25(11-10-24(27(33)36-7)26(23)28(34)37-8)38-22-16-21(17-22)32(19(2)3)18-20-12-14-31(15-13-20)29(35)39-30(4,5)6/h10-11,19-22H,9,12-18H2,1-8H3
InChIKeyUUDABPINPYKPSO-UHFFFAOYSA-N
MW546.71 g/mol
LogP5.09
Rot. Bonds9

About dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate

dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (PubChem CID 163268026) has the molecular formula C30H46N2O7 and a molecular weight of 546.71 g/mol. Its IUPAC name is dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
PubChem CID163268026
Molecular FormulaC30H46N2O7
Molecular Weight546.71 g/mol
Exact Mass546.33
IUPAC Namedimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
SMILESCCc1c(OC2CC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(C)C)C2)ccc(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C30H46N2O7/c1-9-23-25(11-10-24(27(33)36-7)26(23)28(34)37-8)38-22-16-21(17-22)32(19(2)3)18-20-12-14-31(15-13-20)29(35)39-30(4,5)6/h10-11,19-22H,9,12-18H2,1-8H3
InChIKeyUUDABPINPYKPSO-UHFFFAOYSA-N
XLogP5.09
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-[3-[[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate
CID 163267453
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474
tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
CID 118294821
tert-butyl 3-(2-ethyl-4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 90730266
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl (3S)-3-(4-methoxycarbonylphenoxy)pyrrolidine-1-carboxylate
CID 58893828
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-(4-amino-2-propan-2-ylphenoxy)piperidine-1-carboxylate
CID 18542592
tert-butyl 4-(2-amino-3-methoxycarbonylanilino)piperidine-1-carboxylate
CID 71623656
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]-4-propan-2-ylbenzoic acid
CID 165416509

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate (CID 163268026) is dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is CCc1c(OC2CC(N(CC3CCN(C(=O)OC(C)(C)C)CC3)C(C)C)C2)ccc(C(=O)OC)c1C(=O)OC.
What is the InChIKey of dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
The InChIKey is UUDABPINPYKPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N2O7/c1-9-23-25(11-10-24(27(33)36-7)26(23)28(34)37-8)38-22-16-21(17-22)32(19(2)3)18-20-12-14-31(15-13-20)29(35)39-30(4,5)6/h10-11,19-22H,9,12-18H2,1-8H3.
What are the key properties of dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate?
dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate has a molecular weight of 546.71 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-ethyl-4-[3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 163268026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).