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

C32H43N3O5 — CID 67371541

IUPACtert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
SMILESCOc1ccc(CN2CC3(CCN(C[C@H]4CN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C32H43N3O5/c1-31(2,3)39-30(37)40-35-21-26(28(22-35)25-8-6-5-7-9-25)20-33-16-14-32(15-17-33)18-29(36)34(23-32)19-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3/t26-,28+/m0/s1
InChIKeyPERPRIUASYKNID-XTEPFMGCSA-N
MW549.71 g/mol
LogP5.09
Rot. Bonds7

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

tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate (PubChem CID 67371541) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
PubChem CID67371541
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nametert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
SMILESCOc1ccc(CN2CC3(CCN(C[C@H]4CN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)CC2=O)cc1
InChIInChI=1S/C32H43N3O5/c1-31(2,3)39-30(37)40-35-21-26(28(22-35)25-8-6-5-7-9-25)20-33-16-14-32(15-17-33)18-29(36)34(23-32)19-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3/t26-,28+/m0/s1
InChIKeyPERPRIUASYKNID-XTEPFMGCSA-N
XLogP5.09
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.71
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate with MolForge

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Related Compounds

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67369537
8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one;hydrochloride
CID 67369536
2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-1-(2-methylpropyl)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 67370670
2-[(4-methoxyphenyl)methyl]-8-[[(3R,4S)-4-phenylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 58982011
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
tert-butyl 3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidine-1-carboxylate
CID 67371862
[(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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate (CID 67371541) is tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate is COc1ccc(CN2CC3(CCN(C[C@H]4CN(OC(=O)OC(C)(C)C)C[C@@H]4c4ccccc4)CC3)CC2=O)cc1.
What is the InChIKey of tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate?
The InChIKey is PERPRIUASYKNID-XTEPFMGCSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-31(2,3)39-30(37)40-35-21-26(28(22-35)25-8-6-5-7-9-25)20-33-16-14-32(15-17-33)18-29(36)34(23-32)19-24-10-12-27(38-4)13-11-24/h5-13,26,28H,14-23H2,1-4H3/t26-,28+/m0/s1.
What are the key properties of tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate?
tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate has a molecular weight of 549.71 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate is sourced from PubChem (CID 67371541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).