3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C25H27NO4 — CID 15536681

IUPAC3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C25H27NO4/c1-2-3-17-30-24-21(22(27)23(24)28)26-16-10-15-20(26)25(29,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,29H,2-3,10,15-17H2,1H3/t20-/m0/s1
InChIKeyNSOKODSAGZEJSW-FQEVSTJZSA-N
MW405.49 g/mol
LogP3.37
Rot. Bonds8

About 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 15536681) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID15536681
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Name3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C25H27NO4/c1-2-3-17-30-24-21(22(27)23(24)28)26-16-10-15-20(26)25(29,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,29H,2-3,10,15-17H2,1H3/t20-/m0/s1
InChIKeyNSOKODSAGZEJSW-FQEVSTJZSA-N
XLogP3.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525793
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872885
3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872898
3-Butoxy-4-[(2-hydroxy-1,2-diphenylethyl)amino]cyclobut-3-ene-1,2-dione
CID 5231850
3-Butoxy-4-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 5231852
3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 11394440
3-butoxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525794
3-hexoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525796
3-butoxy-4-[[(1R)-2-hydroxy-1,2,2-triphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15536683
3-hexoxy-4-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 101090605

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 15536681) is 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is CCCCOc1c(N2CCC[C@H]2C(O)(c2ccccc2)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is NSOKODSAGZEJSW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-3-17-30-24-21(22(27)23(24)28)26-16-10-15-20(26)25(29,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,29H,2-3,10,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 405.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15536681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).