(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C10H16N2O3 — CID 146571829

IUPAC(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)C(=O)N1C[C@@H]2CC1CN2C(=O)O
InChIInChI=1S/C10H16N2O3/c1-6(2)9(13)11-4-8-3-7(11)5-12(8)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHKDXMFWPPKXUJN-MQWKRIRWSA-N
MW212.25 g/mol
LogP0.61
Rot. Bonds1

About (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146571829) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146571829
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)C(=O)N1C[C@@H]2CC1CN2C(=O)O
InChIInChI=1S/C10H16N2O3/c1-6(2)9(13)11-4-8-3-7(11)5-12(8)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1
InChIKeyHKDXMFWPPKXUJN-MQWKRIRWSA-N
XLogP0.61
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

butane;1-[(1R)-5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropan-1-one
CID 168923287
(1S,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150104051
1-(2-azabicyclo[2.2.2]octan-2-yl)-2-methylpropan-1-one
CID 126972983
(2R,4R)-4-amino-1-(2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 170157861
5-[1-(4-fluorophenyl)propan-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69150132
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 69289106
[(2S)-1-[(1S,4S)-5-(2-aminoacetyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68895809
4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 89449467
(2S,4R)-4-fluoro-1-(2-methylpropanoyl)pyrrolidine-2-carbonitrile
CID 177013008
(1S,4S)-5-(4-acetylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 66877927
8-(2-methylpropanoyl)-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
CID 22244288

Frequently Asked Questions

What is the IUPAC name of (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146571829) is (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)C(=O)N1C[C@@H]2CC1CN2C(=O)O.
What is the InChIKey of (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is HKDXMFWPPKXUJN-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)9(13)11-4-8-3-7(11)5-12(8)10(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)/t7?,8-/m0/s1.
What are the key properties of (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 212.25 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-5-(2-methylpropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146571829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).