tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate

C32H43N3O4 — CID 67371862

IUPACtert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN2CCC3(CCN(CC4CN(C(=O)OC(C)(C)C)CC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H43N3O4/c1-31(2,3)39-30(37)35-22-26(28(23-35)25-8-6-5-7-9-25)21-33-17-14-32(15-18-33)16-19-34(29(32)36)20-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3
InChIKeyJVSMBCDXWGLPQE-UHFFFAOYSA-N
MW533.71 g/mol
LogP5.16
Rot. Bonds6

About tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate

tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate (PubChem CID 67371862) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
PubChem CID67371862
Molecular FormulaC32H43N3O4
Molecular Weight533.71 g/mol
Exact Mass533.33
IUPAC Nametert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
SMILESCOc1ccc(CN2CCC3(CCN(CC4CN(C(=O)OC(C)(C)C)CC4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C32H43N3O4/c1-31(2,3)39-30(37)35-22-26(28(23-35)25-8-6-5-7-9-25)21-33-17-14-32(15-18-33)16-19-34(29(32)36)20-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3
InChIKeyJVSMBCDXWGLPQE-UHFFFAOYSA-N
XLogP5.16
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[[(3S,4S)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11167989
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67370413
2-[(4-methoxyphenyl)methyl]-8-[[4-phenyl-1-(pyrrolidine-1-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67372309
8-[[1-(3,3-difluoropyrrolidine-1-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67370876
8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162335236
2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11753026
8-[(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67371108
2-[(4-methoxyphenyl)methyl]-8-[(4-phenylpyrrolidin-3-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368996
2-[(4-chlorophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367818
2-[(4-bromophenyl)methyl]-8-[[1-(2-methoxybenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367460
cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
CID 67369659
[(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate
CID 67369275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate (CID 67371862) is tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate is COc1ccc(CN2CCC3(CCN(CC4CN(C(=O)OC(C)(C)C)CC4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is JVSMBCDXWGLPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-31(2,3)39-30(37)35-22-26(28(23-35)25-8-6-5-7-9-25)21-33-17-14-32(15-18-33)16-19-34(29(32)36)20-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 533.71 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67371862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).