2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid

C13H23NO5 — CID 83489039

IUPAC2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(O)C(CC(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(18)14-6-4-5-10(15)9(8-14)7-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyVHGVUBNAGQEBFT-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.47
Rot. Bonds2

About 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid

2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid (PubChem CID 83489039) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid
PubChem CID83489039
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Name2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(O)C(CC(=O)O)C1
InChIInChI=1S/C13H23NO5/c1-13(2,3)19-12(18)14-6-4-5-10(15)9(8-14)7-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,16,17)
InChIKeyVHGVUBNAGQEBFT-UHFFFAOYSA-N
XLogP1.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
tert-butyl (3S,4S)-4-hydroxy-3-methylazepane-1-carboxylate
CID 124523424
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl (3R,4S)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 124556161
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 11448588
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
CID 177337580
tert-butyl 3-(methylsulfanylamino)piperidine-1-carboxylate
CID 142582835
2-[2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 83851665

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid?
The IUPAC name of 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid (CID 83489039) is 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCCC(O)C(CC(=O)O)C1.
What is the InChIKey of 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid?
The InChIKey is VHGVUBNAGQEBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-13(2,3)19-12(18)14-6-4-5-10(15)9(8-14)7-11(16)17/h9-10,15H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid?
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid is sourced from PubChem (CID 83489039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).