2-tert-butyl-4-hydroxyazepane-1-carboxylic acid

C11H21NO3 — CID 69028711

IUPAC2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
SMILESCC(C)(C)C1CC(O)CCCN1C(=O)O
InChIInChI=1S/C11H21NO3/c1-11(2,3)9-7-8(13)5-4-6-12(9)10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyAKBGNLLKLLEFKI-UHFFFAOYSA-N
MW215.29 g/mol
LogP1.93
Rot. Bonds

About 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid

2-tert-butyl-4-hydroxyazepane-1-carboxylic acid (PubChem CID 69028711) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
PubChem CID69028711
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name2-tert-butyl-4-hydroxyazepane-1-carboxylic acid
SMILESCC(C)(C)C1CC(O)CCCN1C(=O)O
InChIInChI=1S/C11H21NO3/c1-11(2,3)9-7-8(13)5-4-6-12(9)10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15)
InChIKeyAKBGNLLKLLEFKI-UHFFFAOYSA-N
XLogP1.93
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-hydroxypyrrolidine-1-carboxylic acid
CID 66605152
2-tert-butyl-1,4-diazepane-1-carboxylic acid
CID 54024721
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CID 129275253
2-tert-butyl-4-(4-oxopiperidin-1-yl)piperidine-1-carboxylic acid
CID 166692470
(2S)-3-hydroxy-2-methylpiperidine-1-carboxylic acid
CID 67727161
2-tert-butyl-3-(hydroxymethyl)piperidine-1-carboxylic acid
CID 67650436
2-tert-butyl-4-(2-hydroxyethoxymethyl)piperidine-1-carboxylic acid
CID 146599489
2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 66935479
4-(2-aminopyrimidin-5-yl)-2-tert-butylpiperidine-1-carboxylic acid
CID 172792193
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(2R,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368053
4-[(4aS,8aS)-3-oxo-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]oxazin-4-yl]-2-tert-butylpiperidine-1-carboxylic acid
CID 68640517

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid (CID 69028711) is 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid is CC(C)(C)C1CC(O)CCCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid?
The InChIKey is AKBGNLLKLLEFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)9-7-8(13)5-4-6-12(9)10(14)15/h8-9,13H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid?
2-tert-butyl-4-hydroxyazepane-1-carboxylic acid has a molecular weight of 215.29 g/mol, XLogP of 1.93, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxyazepane-1-carboxylic acid is sourced from PubChem (CID 69028711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).