2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid

C12H22N2O5 — CID 162343768

IUPAC2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCC(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-5-4-13-6-9(7-14)18-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyMCVUAFOGMMXPSY-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.30
Rot. Bonds3

About 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid

2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid (PubChem CID 162343768) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
PubChem CID162343768
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid
SMILESCC(C)(C)OC(=O)N1CCNCC(OCC(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-5-4-13-6-9(7-14)18-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16)
InChIKeyMCVUAFOGMMXPSY-UHFFFAOYSA-N
XLogP0.30
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid with MolForge

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Related Compounds

tert-butyl 3-piperidin-3-yloxypyrrolidine-1-carboxylate
CID 126844367
tert-butyl 3-(azetidin-3-yloxy)pyrrolidine-1-carboxylate
CID 167488557
tert-butyl piperazine-1-carboxylate;methane
CID 174471990
tert-butyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 57428961
2-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyacetic acid
CID 45073882
butane;tert-butyl piperazine-1-carboxylate
CID 170170212
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl piperazine-1-carboxylate;nitroxyl
CID 172741064
2-[4,7-bis[(2-methylpropan-2-yl)oxycarbonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142939665
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid (CID 162343768) is 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid is CC(C)(C)OC(=O)N1CCNCC(OCC(=O)O)C1.
What is the InChIKey of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid?
The InChIKey is MCVUAFOGMMXPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(17)14-5-4-13-6-9(7-14)18-8-10(15)16/h9,13H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid?
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-6-yl]oxy]acetic acid is sourced from PubChem (CID 162343768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).