tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate

C27H41N3O4 — CID 170774809

IUPACtert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
SMILESCN1CC[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3ccccc3)CC2)NC1=O
InChIInChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-17-8-15-27(16-18-29(4)24(31)28-27)23(30)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3,(H,28,31)/t21?,22?,23-,27+/m0/s1
InChIKeyAEZKOKMOKABRIO-CTIOHHFISA-N
MW471.64 g/mol
LogP4.91
Rot. Bonds4

About tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate

tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate (PubChem CID 170774809) has the molecular formula C27H41N3O4 and a molecular weight of 471.64 g/mol. Its IUPAC name is tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
PubChem CID170774809
Molecular FormulaC27H41N3O4
Molecular Weight471.64 g/mol
Exact Mass471.31
IUPAC Nametert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
SMILESCN1CC[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3ccccc3)CC2)NC1=O
InChIInChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-17-8-15-27(16-18-29(4)24(31)28-27)23(30)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3,(H,28,31)/t21?,22?,23-,27+/m0/s1
InChIKeyAEZKOKMOKABRIO-CTIOHHFISA-N
XLogP4.91
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl 3-(chloromethylsulfonylamino)-3-(hydroxymethyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 166107797
tert-butyl (6R,7R)-7-[(4-hydroxycyclohexyl)oxymethyl]-2-oxo-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605682
tert-butyl (2R,3R)-3-(ethenylsulfonylamino)-2-[(4-phenylcyclohexyl)oxymethyl]-3-prop-2-enylpiperidine-1-carboxylate
CID 170774842
tert-butyl (2R,3R)-3-[2-(methylamino)ethyl]-3-nitro-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774875
tert-butyl (2S,3S)-3-hydroxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524688
tert-butyl (2R,3R)-3-(tert-butylsulfinylamino)-3-[[(2-ethoxy-2-oxoethyl)amino]methyl]-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170774850
N-ethyl-2,2-dioxo-7-[(4-phenylcyclohexyl)oxymethyl]-2λ6-thia-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107465
(3R,6R,7S)-N-ethyl-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107524
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170774885
tert-butyl (2S,3S)-3-hydroxy-5-oxo-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524678

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate (CID 170774809) is tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate is CN1CC[C@@]2(CCCN(C(=O)OC(C)(C)C)[C@H]2COC2CCC(c3ccccc3)CC2)NC1=O.
What is the InChIKey of tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is AEZKOKMOKABRIO-CTIOHHFISA-N. The full InChI is InChI=1S/C27H41N3O4/c1-26(2,3)34-25(32)30-17-8-15-27(16-18-29(4)24(31)28-27)23(30)19-33-22-13-11-21(12-14-22)20-9-6-5-7-10-20/h5-7,9-10,21-23H,8,11-19H2,1-4H3,(H,28,31)/t21?,22?,23-,27+/m0/s1.
What are the key properties of tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate?
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 471.64 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 170774809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).