tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate

C31H35N3O4 — CID 90001652

IUPACtert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C31H35N3O4/c1-30(2,3)38-29(36)33-16-12-21(19-33)20-34-27(32-31(28(34)35)14-4-5-15-31)23-8-6-22(7-9-23)24-10-11-26-25(18-24)13-17-37-26/h6-11,13,17-18,21H,4-5,12,14-16,19-20H2,1-3H3/t21-/m1/s1
InChIKeyKLXQYCZLNQGBIC-OAQYLSRUSA-N
MW513.64 g/mol
LogP6.26
Rot. Bonds4

About tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90001652) has the molecular formula C31H35N3O4 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90001652
Molecular FormulaC31H35N3O4
Molecular Weight513.64 g/mol
Exact Mass513.26
IUPAC Nametert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
InChIInChI=1S/C31H35N3O4/c1-30(2,3)38-29(36)33-16-12-21(19-33)20-34-27(32-31(28(34)35)14-4-5-15-31)23-8-6-22(7-9-23)24-10-11-26-25(18-24)13-17-37-26/h6-11,13,17-18,21H,4-5,12,14-16,19-20H2,1-3H3/t21-/m1/s1
InChIKeyKLXQYCZLNQGBIC-OAQYLSRUSA-N
XLogP6.26
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate
CID 90001653
2-[4-(1-benzofuran-5-yl)phenyl]-3-[(1-pyrrolidin-1-ylsulfonylpyrrolidin-3-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 123396716
2-[4-(1-benzofuran-5-yl)phenyl]-3-[2-[1-(2-methyloxane-3-carbonyl)pyrrolidin-3-yl]propyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 123259759
2-[4-(1-benzofuran-5-yl)-2-fluorophenyl]-3-prop-2-enyl-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173260
8-acetyl-2-(4-bromophenyl)-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 90001656
3-[[1-(2-hydroxypropanoyl)pyrrolidin-3-yl]methyl]-2-[4-[4-(1-methylpyrazol-4-yl)phenyl]phenyl]-8-oxa-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 123557237
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
3-[4-(1-benzofuran-5-yl)-2-methylphenyl]-4-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 56940910
5-[2-fluoro-4-(6-fluoronaphthalen-2-yl)phenyl]-6-[[1-(1-hydroxycyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 144586703
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethyl-2-(4-quinolin-6-ylphenyl)imidazol-4-one
CID 118125461
tert-butyl 3-[(1-aminocyclopentyl)methyl]pyrrolidine-1-carboxylate
CID 115071799
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[4-(2,3-dihydro-1H-indazol-5-yl)-2-fluorophenyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 129173121

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate (CID 90001652) is tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](CN2C(=O)C3(CCCC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KLXQYCZLNQGBIC-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H35N3O4/c1-30(2,3)38-29(36)33-16-12-21(19-33)20-34-27(32-31(28(34)35)14-4-5-15-31)23-8-6-22(7-9-23)24-10-11-26-25(18-24)13-17-37-26/h6-11,13,17-18,21H,4-5,12,14-16,19-20H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 513.64 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90001652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).