trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium

C22H25N2O4SY- — CID 58260095

IUPACtrans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium
SMILES[C-]#[N+][C@@H]1C[C@@H](O)C(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])C1COCc1cc[c-]s1.[Y]
InChIInChI=1S/C22H25N2O4S.Y/c1-22(2,3)14-7-8-16(19(10-14)24(26)27)21-17(18(23-4)11-20(21)25)13-28-12-15-6-5-9-29-15;/h5-8,10,17-18,20-21,25H,11-13H2,1-3H3;/q-1;/t17?,18-,20-,21?;/m1./s1
InChIKeyKHHKKLBEMLTKDO-ONFYMRGYSA-N
MW502.43 g/mol
LogP4.72
Rot. Bonds6

About trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium

trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium (PubChem CID 58260095) has the molecular formula C22H25N2O4SY- and a molecular weight of 502.43 g/mol. Its IUPAC name is trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium.

Molecular Properties

Compound Nametrans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium
PubChem CID58260095
Molecular FormulaC22H25N2O4SY-
Molecular Weight502.43 g/mol
Exact Mass502.06
IUPAC Nametrans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium
SMILES[C-]#[N+][C@@H]1C[C@@H](O)C(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])C1COCc1cc[c-]s1.[Y]
InChIInChI=1S/C22H25N2O4S.Y/c1-22(2,3)14-7-8-16(19(10-14)24(26)27)21-17(18(23-4)11-20(21)25)13-28-12-15-6-5-9-29-15;/h5-8,10,17-18,20-21,25H,11-13H2,1-3H3;/q-1;/t17?,18-,20-,21?;/m1./s1
InChIKeyKHHKKLBEMLTKDO-ONFYMRGYSA-N
XLogP4.72
TPSA76.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium?
The IUPAC name of trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium (CID 58260095) is trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium.
What is the SMILES notation for trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium?
The canonical SMILES for trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium is [C-]#[N+][C@@H]1C[C@@H](O)C(c2ccc(C(C)(C)C)cc2[N+](=O)[O-])C1COCc1cc[c-]s1.[Y].
What is the InChIKey of trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium?
The InChIKey is KHHKKLBEMLTKDO-ONFYMRGYSA-N. The full InChI is InChI=1S/C22H25N2O4S.Y/c1-22(2,3)14-7-8-16(19(10-14)24(26)27)21-17(18(23-4)11-20(21)25)13-28-12-15-6-5-9-29-15;/h5-8,10,17-18,20-21,25H,11-13H2,1-3H3;/q-1;/t17?,18-,20-,21?;/m1./s1.
What are the key properties of trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium?
trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium has a molecular weight of 502.43 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,4R)-2-(4-tert-butyl-2-nitrophenyl)-4-isocyano-3-(2H-thiophen-2-id-5-ylmethoxymethyl)cyclopentan-1-ol;yttrium is sourced from PubChem (CID 58260095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).