2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid

C12H19NO4 — CID 66618344

IUPAC2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid
SMILESCC(C)(C)C1C(=CO)C(=O)CCCN1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-8(7-14)9(15)5-4-6-13(10)11(16)17/h7,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyCTYLNULRKHNIGS-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.19
Rot. Bonds

About 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid

2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid (PubChem CID 66618344) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid
PubChem CID66618344
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid
SMILESCC(C)(C)C1C(=CO)C(=O)CCCN1C(=O)O
InChIInChI=1S/C12H19NO4/c1-12(2,3)10-8(7-14)9(15)5-4-6-13(10)11(16)17/h7,10,14H,4-6H2,1-3H3,(H,16,17)
InChIKeyCTYLNULRKHNIGS-UHFFFAOYSA-N
XLogP2.19
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-tert-butyl-6-fluoro-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123481
2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
CID 69028711
7-[(3S)-3-amino-2-oxopyrrolidin-1-yl]-1-tert-butyl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylic acid
CID 69123416
6-amino-1-tert-butyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 68735390
dimethyl 2-[(2Z)-2-(hydroxymethylidene)-3-oxocycloheptyl]propanedioate
CID 102585312
2-tert-butyl-4-(4-oxopiperidin-1-yl)piperidine-1-carboxylic acid
CID 166692470
3-tert-butyl-8,13-dioxo-4,7,9,12-tetrazatricyclo[7.4.0.02,7]tridec-1-ene-4-carboxylic acid
CID 155213379
1-tert-butyl-6-cyano-5-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 67284082
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
2-tert-butyl-3-methyl-4-oxoimidazolidine-1-carboxylic acid
CID 66733574
2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid (CID 66618344) is 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid is CC(C)(C)C1C(=CO)C(=O)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid?
The InChIKey is CTYLNULRKHNIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)10-8(7-14)9(15)5-4-6-13(10)11(16)17/h7,10,14H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid?
2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.19, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-(hydroxymethylidene)-4-oxoazepane-1-carboxylic acid is sourced from PubChem (CID 66618344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).