benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C59H96N4O12 — CID 163993039

IUPACbenzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCOCCOCCCC(=O)OCc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCOCCOCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H46N2O6.C16H24O4.C14H26N2O2/c1-28(2,3)37-27(33)31-17-13-29(14-18-31)11-15-30(16-12-29)19-21-35-23-22-34-20-7-10-26(32)36-24-25-8-5-4-6-9-25;1-2-10-18-12-13-19-11-6-9-16(17)20-14-15-7-4-3-5-8-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-6,8-9H,7,10-24H2,1-3H3;3-5,7-8H,2,6,9-14H2,1H3;15H,4-11H2,1-3H3
InChIKeyUCICWDWGZNPTFK-UHFFFAOYSA-N
MW1053.43 g/mol
LogP10.00
Rot. Bonds23

About benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 163993039) has the molecular formula C59H96N4O12 and a molecular weight of 1053.43 g/mol. Its IUPAC name is benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
PubChem CID163993039
Molecular FormulaC59H96N4O12
Molecular Weight1053.43 g/mol
Exact Mass1052.70
IUPAC Namebenzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(CCOCCOCCCC(=O)OCc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCOCCOCCCC(=O)OCc1ccccc1
InChIInChI=1S/C29H46N2O6.C16H24O4.C14H26N2O2/c1-28(2,3)37-27(33)31-17-13-29(14-18-31)11-15-30(16-12-29)19-21-35-23-22-34-20-7-10-26(32)36-24-25-8-5-4-6-9-25;1-2-10-18-12-13-19-11-6-9-16(17)20-14-15-7-4-3-5-8-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-6,8-9H,7,10-24H2,1-3H3;3-5,7-8H,2,6,9-14H2,1H3;15H,4-11H2,1-3H3
InChIKeyUCICWDWGZNPTFK-UHFFFAOYSA-N
XLogP10.00
TPSA163.87 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.43
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate with MolForge

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Related Compounds

3-benzyl-3,9-diazaspiro[5.5]undecane;tert-butyl 9-benzyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 159956828
tert-butyl 5-[2-[4-(4-oxo-4-phenylmethoxybutyl)piperazin-1-yl]ethoxy]pentanoate
CID 163463594
tert-butyl 9-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 166095550
benzyl 4-hydroxy-4-[[7-[(2-methylpropan-2-yl)oxy]-7-oxoheptoxy]methyl]piperidine-1-carboxylate
CID 172575946
benzyl 4-hydroxy-4-[[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]methyl]piperidine-1-carboxylate
CID 172576308
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
tert-butyl 4-[2-[bis(2-oxo-2-phenylmethoxyethyl)amino]ethyl]piperazine-1-carboxylate
CID 153393655
benzyl 3-(4-butylpiperazin-1-yl)propanoate
CID 20795375
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl (5R)-7-[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 166116219

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The IUPAC name of benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 163993039) is benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.
What is the SMILES notation for benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The canonical SMILES for benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(CCOCCOCCCC(=O)OCc3ccccc3)CC2)CC1.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.CCCOCCOCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
The InChIKey is UCICWDWGZNPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O6.C16H24O4.C14H26N2O2/c1-28(2,3)37-27(33)31-17-13-29(14-18-31)11-15-30(16-12-29)19-21-35-23-22-34-20-7-10-26(32)36-24-25-8-5-4-6-9-25;1-2-10-18-12-13-19-11-6-9-16(17)20-14-15-7-4-3-5-8-15;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14/h4-6,8-9H,7,10-24H2,1-3H3;3-5,7-8H,2,6,9-14H2,1H3;15H,4-11H2,1-3H3.
What are the key properties of benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?
benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 1053.43 g/mol, XLogP of 10.00, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-propoxyethoxy)butanoate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[2-[2-(4-oxo-4-phenylmethoxybutoxy)ethoxy]ethyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 163993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).