6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid

C11H19NO6 — CID 130559641

IUPAC6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)COCCOC1
InChIInChI=1S/C11H19NO6/c1-10(2,3)18-9(15)12-11(8(13)14)6-16-4-5-17-7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySWERGYUDSUGELI-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.38
Rot. Bonds2

About 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid

6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid (PubChem CID 130559641) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid.

Molecular Properties

Compound Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
PubChem CID130559641
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)COCCOC1
InChIInChI=1S/C11H19NO6/c1-10(2,3)18-9(15)12-11(8(13)14)6-16-4-5-17-7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
InChIKeySWERGYUDSUGELI-UHFFFAOYSA-N
XLogP0.38
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylic acid
CID 45026943
2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxane-5-carboxylic acid
CID 58906675
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxabicyclo[3.1.0]hexane-3-carboxylic acid
CID 98172538
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-thiabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936567
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1,4-dicarboxylic acid
CID 66873251
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
3,4-bis(ethenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopent-3-ene-1-carboxylic acid
CID 156652644
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-4-carboxylic acid
CID 40630548
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]oxane-4-carboxylate
CID 67520206
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2,4-dicarboxylic acid
CID 19003581
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
CID 167728440

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid?
The IUPAC name of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid (CID 130559641) is 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid.
What is the SMILES notation for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid?
The canonical SMILES for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)COCCOC1.
What is the InChIKey of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid?
The InChIKey is SWERGYUDSUGELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-10(2,3)18-9(15)12-11(8(13)14)6-16-4-5-17-7-11/h4-7H2,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid?
6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid has a molecular weight of 261.27 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxepane-6-carboxylic acid is sourced from PubChem (CID 130559641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).