(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

C10H16N2O2 — CID 154627808

IUPAC(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CO
InChIInChI=1S/C10H16N2O2/c1-4-12(9(2)8-11-3)10(14)6-5-7-13/h5-6,9,13H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1
InChIKeyLVHURQVVMGOLRU-VUHVRTRXSA-N
MW196.25 g/mol
LogP0.69
Rot. Bonds5

About (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide

(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (PubChem CID 154627808) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
PubChem CID154627808
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide
SMILES[C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CO
InChIInChI=1S/C10H16N2O2/c1-4-12(9(2)8-11-3)10(14)6-5-7-13/h5-6,9,13H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1
InChIKeyLVHURQVVMGOLRU-VUHVRTRXSA-N
XLogP0.69
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[(2R)-1-isocyanopropan-2-yl]-2-methoxyprop-2-enamide
CID 154627810
(E)-4-bromo-N-[(2R)-1-cyanopropan-2-yl]-N-ethylbut-2-enamide
CID 154627795
3-[ethyl(hexa-2,4-dienoyl)amino]butanoic acid
CID 76950051
4-(dimethylamino)-N-ethyl-N-methylbut-2-enamide
CID 123403461
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
(E)-N-[(2R)-1-cyanopropan-2-yl]-N-ethyl-4-(3-fluoroazetidin-1-yl)but-2-enamide
CID 154627713
N-butan-2-yl-N-ethylcarbamoyl bromide
CID 140982150
3-tert-butyl-1-ethyl-1-propan-2-ylurea
CID 115585495
(E)-5-(dimethylamino)-N,N-dimethylhex-2-enamide
CID 44570055
1-isocyanopropan-2-ol
CID 12975165
3-(diethylamino)-N-ethyl-N-methylprop-2-enamide
CID 174919518
(2S)-2-[[(E)-but-2-enoyl]-ethylamino]-N,N-dimethylbutanamide
CID 76956972

Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The IUPAC name of (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide (CID 154627808) is (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide.
What is the SMILES notation for (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The canonical SMILES for (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is [C-]#[N+]C[C@@H](C)N(CC)C(=O)/C=C/CO.
What is the InChIKey of (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
The InChIKey is LVHURQVVMGOLRU-VUHVRTRXSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-4-12(9(2)8-11-3)10(14)6-5-7-13/h5-6,9,13H,4,7-8H2,1-2H3/b6-5+/t9-/m1/s1.
What are the key properties of (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide?
(E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide has a molecular weight of 196.25 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-4-hydroxy-N-[(2R)-1-isocyanopropan-2-yl]but-2-enamide is sourced from PubChem (CID 154627808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).