carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid

C13H23NO5 — CID 87569366

IUPACcarboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid
SMILESCC(C)(C)C(=O)CC(N(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)8(7-9(15)13(4,5)6)14(10(16)17)11(18)19/h8H,7H2,1-6H3,(H,16,17)(H,18,19)
InChIKeyPCJWXKJJVJKVKE-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.06
Rot. Bonds3

About carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid

carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid (PubChem CID 87569366) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid.

Molecular Properties

Compound Namecarboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid
PubChem CID87569366
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Namecarboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid
SMILESCC(C)(C)C(=O)CC(N(C(=O)O)C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5/c1-12(2,3)8(7-9(15)13(4,5)6)14(10(16)17)11(18)19/h8H,7H2,1-6H3,(H,16,17)(H,18,19)
InChIKeyPCJWXKJJVJKVKE-UHFFFAOYSA-N
XLogP3.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid?
The IUPAC name of carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid (CID 87569366) is carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid.
What is the SMILES notation for carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid?
The canonical SMILES for carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid is CC(C)(C)C(=O)CC(N(C(=O)O)C(=O)O)C(C)(C)C.
What is the InChIKey of carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid?
The InChIKey is PCJWXKJJVJKVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)8(7-9(15)13(4,5)6)14(10(16)17)11(18)19/h8H,7H2,1-6H3,(H,16,17)(H,18,19).
What are the key properties of carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid?
carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid has a molecular weight of 273.33 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-(2,2,6,6-tetramethyl-5-oxoheptan-3-yl)carbamic acid is sourced from PubChem (CID 87569366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).