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

C13H23NO4 — CID 53302291

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-10(6-8-14)9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeySEUSWUSUWUZJLG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.50
Rot. Bonds2

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

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid (PubChem CID 53302291) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
PubChem CID53302291
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCC(CC(=O)O)CC1
InChIInChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-10(6-8-14)9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeySEUSWUSUWUZJLG-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
methylcyclohexane;2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 142873744
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]acetic acid
CID 86722948
tert-butyl 4-(2-aminopropyl)azepane-1-carboxylate
CID 83913153
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carboxylate;carbonic acid
CID 67802338
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid (CID 53302291) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid is CC(C)(C)OC(=O)N1CCCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid?
The InChIKey is SEUSWUSUWUZJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-7-4-5-10(6-8-14)9-11(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid has a molecular weight of 257.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid is sourced from PubChem (CID 53302291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).