3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide

C12H23NO2 — CID 97016025

IUPAC3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)COCC(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)6-12(14)13-11(5)8-15-7-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,13,14)/t11-/m1/s1
InChIKeyAPUJJYSDBJQWRY-LLVKDONJSA-N
MW213.32 g/mol
LogP2.13
Rot. Bonds6

About 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide

3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide (PubChem CID 97016025) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide
PubChem CID97016025
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide
SMILESCC(C)=CC(=O)N[C@H](C)COCC(C)C
InChIInChI=1S/C12H23NO2/c1-9(2)6-12(14)13-11(5)8-15-7-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,13,14)/t11-/m1/s1
InChIKeyAPUJJYSDBJQWRY-LLVKDONJSA-N
XLogP2.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-aminopropan-2-yl]-3-methylbut-2-enamide
CID 104873136
(2R)-2-methoxy-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]propanamide
CID 97016019
4-methyl-1-(2-methylpropoxy)pent-3-en-2-one
CID 135069525
1-ethyl-3-[(2R)-1-(2-methylpropoxy)propan-2-yl]urea
CID 97028932
acetic acid;2-methyl-1-(2-methylpropoxy)propane
CID 87879635
N-[1-(2-methylpropoxy)propan-2-yl]cyclopentanecarboxamide
CID 56823316
1-methyl-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]-1-propylurea
CID 95637618
2-chloro-N-[1-[2-[(2-chloroacetyl)amino]propoxy]propan-2-yl]acetamide
CID 162712779
1-(2-aminopropoxy)propan-2-amine;N-[1-[2-(prop-2-enoylamino)propoxy]propan-2-yl]prop-2-enamide;prop-2-enoyl chloride
CID 159026211
1-ethyl-3-[1-[2-(ethylcarbamoylamino)propoxy]propan-2-yl]urea
CID 158499294
1-[1-(hydroxymethyl)cyclopentyl]-3-[(2S)-1-(2-methylpropoxy)propan-2-yl]urea
CID 97226958
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide?
The IUPAC name of 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide (CID 97016025) is 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide.
What is the SMILES notation for 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide?
The canonical SMILES for 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide is CC(C)=CC(=O)N[C@H](C)COCC(C)C.
What is the InChIKey of 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide?
The InChIKey is APUJJYSDBJQWRY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(2)6-12(14)13-11(5)8-15-7-10(3)4/h6,10-11H,7-8H2,1-5H3,(H,13,14)/t11-/m1/s1.
What are the key properties of 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide?
3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide has a molecular weight of 213.32 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2R)-1-(2-methylpropoxy)propan-2-yl]but-2-enamide is sourced from PubChem (CID 97016025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).