4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid

C25H31N3O5 — CID 54117762

IUPAC4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CCC(CC(N=O)c2ccc3c(c2)CC2=C3CCCC2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H31N3O5/c1-25(2)23(31)28(24(32)27(25)3)11-10-17(22(29)30)14-21(26-33)16-8-9-20-18(13-16)12-15-6-4-5-7-19(15)20/h8-9,13,17,21H,4-7,10-12,14H2,1-3H3,(H,29,30)
InChIKeyNLNXFNAZVWNAPL-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.53
Rot. Bonds8

About 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid

4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (PubChem CID 54117762) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.

Molecular Properties

Compound Name4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
PubChem CID54117762
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid
SMILESCN1C(=O)N(CCC(CC(N=O)c2ccc3c(c2)CC2=C3CCCC2)C(=O)O)C(=O)C1(C)C
InChIInChI=1S/C25H31N3O5/c1-25(2)23(31)28(24(32)27(25)3)11-10-17(22(29)30)14-21(26-33)16-8-9-20-18(13-16)12-15-6-4-5-7-19(15)20/h8-9,13,17,21H,4-7,10-12,14H2,1-3H3,(H,29,30)
InChIKeyNLNXFNAZVWNAPL-UHFFFAOYSA-N
XLogP4.53
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The IUPAC name of 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid (CID 54117762) is 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid.
What is the SMILES notation for 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The canonical SMILES for 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is CN1C(=O)N(CCC(CC(N=O)c2ccc3c(c2)CC2=C3CCCC2)C(=O)O)C(=O)C1(C)C.
What is the InChIKey of 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
The InChIKey is NLNXFNAZVWNAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2)23(31)28(24(32)27(25)3)11-10-17(22(29)30)14-21(26-33)16-8-9-20-18(13-16)12-15-6-4-5-7-19(15)20/h8-9,13,17,21H,4-7,10-12,14H2,1-3H3,(H,29,30).
What are the key properties of 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid?
4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitroso-4-(6,7,8,9-tetrahydro-5H-fluoren-2-yl)-2-[2-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)ethyl]butanoic acid is sourced from PubChem (CID 54117762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).