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

C12H21NO5 — CID 177337580

IUPAC2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCOC(CC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-5-4-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyRQASGALHWKVQMY-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.49
Rot. Bonds2

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

2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid (PubChem CID 177337580) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
PubChem CID177337580
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCCOC(CC(=O)O)C1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-5-4-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15)
InChIKeyRQASGALHWKVQMY-UHFFFAOYSA-N
XLogP1.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl (2R)-2-(hydroxymethyl)morpholine-4-carboxylate
CID 86593644
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]acetic acid
CID 83489039
2-[4-(2,2-dimethylpropanoyl)morpholin-2-yl]acetic acid
CID 66420375
tert-butyl 2-(3-amino-3-oxopropyl)morpholine-4-carboxylate
CID 175429162
tert-butyl 3-[2-(oxolan-2-ylmethylamino)ethyl]piperidine-1-carboxylate
CID 107249811
tert-butyl (2S)-2-(3-methoxy-3-oxopropyl)morpholine-4-carboxylate
CID 172685456
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl (2S)-2-(hydroxymethyl)morpholine-4-carboxylate;tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 160517937
2-[(2S)-4-(2,2-dimethylbutanoyl)morpholin-2-yl]acetic acid
CID 124515405

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid (CID 177337580) is 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid is CC(C)(C)OC(=O)N1CCCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid?
The InChIKey is RQASGALHWKVQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-5-4-6-17-9(8-13)7-10(14)15/h9H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid?
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-2-yl]acetic acid is sourced from PubChem (CID 177337580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).