4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid

C18H25N3O4 — CID 68849546

IUPAC4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(CCCCNC(=O)O)C2
InChIInChI=1S/C18H25N3O4/c1-18(2,3)20-15(22)12-6-7-13-11-21(16(23)14(13)10-12)9-5-4-8-19-17(24)25/h6-7,10,19H,4-5,8-9,11H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyKWOJZMBYUBGEGP-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.22
Rot. Bonds6

About 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid

4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid (PubChem CID 68849546) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid.

Molecular Properties

Compound Name4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
PubChem CID68849546
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid
SMILESCC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(CCCCNC(=O)O)C2
InChIInChI=1S/C18H25N3O4/c1-18(2,3)20-15(22)12-6-7-13-11-21(16(23)14(13)10-12)9-5-4-8-19-17(24)25/h6-7,10,19H,4-5,8-9,11H2,1-3H3,(H,20,22)(H,24,25)
InChIKeyKWOJZMBYUBGEGP-UHFFFAOYSA-N
XLogP2.22
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
tert-butyl 2-[2-[[3-(2-methyltetrazol-5-yl)benzoyl]amino]ethyl]-3-oxo-1H-isoindole-5-carboxylate
CID 170959558
N-tert-butyl-1,3-dimethyl-2-oxobenzimidazole-5-carboxamide
CID 110765410
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
N-tert-butyl-5-(2-methyl-3-oxo-1H-isoindol-5-yl)pyridine-3-carboxamide
CID 171679997
ethane;2-[(4-methylphenyl)methyl]-3-oxo-N-[3-(2-propan-2-ylpiperidin-1-yl)propyl]-1H-isoindole-5-carboxamide
CID 143924112
N-tert-butyl-3-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]benzamide
CID 52663990
2-[(4-bromophenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-1H-isoindole-5-carboxamide
CID 44603236
N-tert-butyl-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320739
2-(5-methyl-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115023854
3-(5-benzamido-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 131866548
N-tert-butyl-2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 4793298

Frequently Asked Questions

What is the IUPAC name of 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid?
The IUPAC name of 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid (CID 68849546) is 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid.
What is the SMILES notation for 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid?
The canonical SMILES for 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid is CC(C)(C)NC(=O)c1ccc2c(c1)C(=O)N(CCCCNC(=O)O)C2.
What is the InChIKey of 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid?
The InChIKey is KWOJZMBYUBGEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-18(2,3)20-15(22)12-6-7-13-11-21(16(23)14(13)10-12)9-5-4-8-19-17(24)25/h6-7,10,19H,4-5,8-9,11H2,1-3H3,(H,20,22)(H,24,25).
What are the key properties of 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid?
4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid has a molecular weight of 347.42 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(tert-butylcarbamoyl)-3-oxo-1H-isoindol-2-yl]butylcarbamic acid is sourced from PubChem (CID 68849546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).