4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid

C11H10N2O2 — CID 138319743

IUPAC4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid
SMILESN#C[C@@H](N)C12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C11H10N2O2/c12-1-2(13)10-3-6-4(10)8-5(10)7(3)11(6,8)9(14)15/h2-8H,13H2,(H,14,15)/t2-,3?,4?,5?,6?,7?,8?,10?,11?/m1/s1
InChIKeyTTWNBZBWZTXXFL-OJQIUWAASA-N
MW202.21 g/mol
LogP-0.34
Rot. Bonds2

About 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid

4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid (PubChem CID 138319743) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid
PubChem CID138319743
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid
SMILESN#C[C@@H](N)C12C3C4C1C1C2C3C41C(=O)O
InChIInChI=1S/C11H10N2O2/c12-1-2(13)10-3-6-4(10)8-5(10)7(3)11(6,8)9(14)15/h2-8H,13H2,(H,14,15)/t2-,3?,4?,5?,6?,7?,8?,10?,11?/m1/s1
InChIKeyTTWNBZBWZTXXFL-OJQIUWAASA-N
XLogP-0.34
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cubane-1-carboxylic acid;hydrochloride
CID 70462969
(2S,3R,6R,7R)-1-bromo-9,9-dihydroxypentacyclo[4.3.0.02,5.03,8.04,7]nonane-4-carboxylic acid
CID 99723095
2-amino-2-(1-bicyclo[1.1.1]pentanyl)acetonitrile
CID 167481569
carbonocyanidic acid;iron
CID 87844648
(2'R,3'S,6'S,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 98509723
(2'S,3'R,6'R,7'S)-1'-bromospiro[1,3-dioxolane-2,9'-pentacyclo[4.3.0.02,5.03,8.04,7]nonane]-4'-carboxylic acid
CID 7095920
1-aminocyclopropane-1-carboxylic acid;hydrate
CID 45116610
dipotassium;carbonic acid;cyanic acid;hydride
CID 173343855
CID 20665408
CID 20665408
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405
2-cyano-2-hydrazinylacetic acid
CID 151714867
(2R,3S)-2-amino-3-cyanopentanedioic acid
CID 162885810

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid?
The IUPAC name of 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid (CID 138319743) is 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid.
What is the SMILES notation for 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid?
The canonical SMILES for 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid is N#C[C@@H](N)C12C3C4C1C1C2C3C41C(=O)O.
What is the InChIKey of 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid?
The InChIKey is TTWNBZBWZTXXFL-OJQIUWAASA-N. The full InChI is InChI=1S/C11H10N2O2/c12-1-2(13)10-3-6-4(10)8-5(10)7(3)11(6,8)9(14)15/h2-8H,13H2,(H,14,15)/t2-,3?,4?,5?,6?,7?,8?,10?,11?/m1/s1.
What are the key properties of 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid?
4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid has a molecular weight of 202.21 g/mol, XLogP of -0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-amino(cyano)methyl]cubane-1-carboxylic acid is sourced from PubChem (CID 138319743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).