tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate

C12H22N2O2 — CID 158622061

IUPACtert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate
SMILES[C-]#[N+]C[C@H](CC(=O)OC(C)(C)C)CN(C)C
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)7-10(8-13-4)9-14(5)6/h10H,7-9H2,1-3,5-6H3/t10-/m0/s1
InChIKeyHYCWRPXCPJNBOZ-JTQLQIEISA-N
MW226.32 g/mol
LogP1.82
Rot. Bonds5

About tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate

tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate (PubChem CID 158622061) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate
PubChem CID158622061
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate
SMILES[C-]#[N+]C[C@H](CC(=O)OC(C)(C)C)CN(C)C
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)7-10(8-13-4)9-14(5)6/h10H,7-9H2,1-3,5-6H3/t10-/m0/s1
InChIKeyHYCWRPXCPJNBOZ-JTQLQIEISA-N
XLogP1.82
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
CID 159582225
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetate
CID 54958485
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
tert-butyl 3-ethylheptanoate
CID 545580
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122164368
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate?
The IUPAC name of tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate (CID 158622061) is tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate?
The canonical SMILES for tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate is [C-]#[N+]C[C@H](CC(=O)OC(C)(C)C)CN(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate?
The InChIKey is HYCWRPXCPJNBOZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)7-10(8-13-4)9-14(5)6/h10H,7-9H2,1-3,5-6H3/t10-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate?
tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate has a molecular weight of 226.32 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate is sourced from PubChem (CID 158622061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).