tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

C25H42N2O5 — CID 66592251

IUPACtert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1CCC(OC([C@@H]2CCCN2C(=O)OC(C)(C)C)N2CCC3(CC3)C2)CC1
InChIInChI=1S/C25H42N2O5/c1-5-30-22(28)18-8-10-19(11-9-18)31-21(26-16-14-25(17-26)12-13-25)20-7-6-15-27(20)23(29)32-24(2,3)4/h18-21H,5-17H2,1-4H3/t18?,19?,20-,21?/m0/s1
InChIKeyHPIWEGZAEIZNFL-WVEVRRLPSA-N
MW450.62 g/mol
LogP4.34
Rot. Bonds6

About tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 66592251) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID66592251
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nametert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)C1CCC(OC([C@@H]2CCCN2C(=O)OC(C)(C)C)N2CCC3(CC3)C2)CC1
InChIInChI=1S/C25H42N2O5/c1-5-30-22(28)18-8-10-19(11-9-18)31-21(26-16-14-25(17-26)12-13-25)20-7-6-15-27(20)23(29)32-24(2,3)4/h18-21H,5-17H2,1-4H3/t18?,19?,20-,21?/m0/s1
InChIKeyHPIWEGZAEIZNFL-WVEVRRLPSA-N
XLogP4.34
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[amino-(4-methoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 67406207
tert-butyl 2-(2-ethoxy-1-hydroxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 134373593
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
CID 11184884
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-aminopiperidine-1,2-dicarboxylate
CID 163323409
tert-butyl 2-(2-amino-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 83487205
ethyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxycarbonyloxy-pyrrolidin-1-ylmethoxy]cyclohexane-1-carboxylate
CID 66592008
ethyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-3-carboxylate
CID 110677869
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036
tert-butyl 2-[(4-bromo-2-ethoxycarbonyl-2,3-dihydro-1H-inden-5-yl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 175351488
2-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-2-yl]acetic acid
CID 83668029

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate (CID 66592251) is tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is CCOC(=O)C1CCC(OC([C@@H]2CCCN2C(=O)OC(C)(C)C)N2CCC3(CC3)C2)CC1.
What is the InChIKey of tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is HPIWEGZAEIZNFL-WVEVRRLPSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-5-30-22(28)18-8-10-19(11-9-18)31-21(26-16-14-25(17-26)12-13-25)20-7-6-15-27(20)23(29)32-24(2,3)4/h18-21H,5-17H2,1-4H3/t18?,19?,20-,21?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-azaspiro[2.4]heptan-5-yl-(4-ethoxycarbonylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66592251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).