3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide

C14H21NO3 — CID 97005253

IUPAC3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)NC[C@H]1COCCO1
InChIInChI=1S/C14H21NO3/c16-14(15-8-12-9-17-5-6-18-12)7-13(10-1-2-10)11-3-4-11/h7,10-12H,1-6,8-9H2,(H,15,16)/t12-/m0/s1
InChIKeyWVWBCSBPSHLPCG-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.26
Rot. Bonds5

About 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide

3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide (PubChem CID 97005253) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide
PubChem CID97005253
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide
SMILESO=C(C=C(C1CC1)C1CC1)NC[C@H]1COCCO1
InChIInChI=1S/C14H21NO3/c16-14(15-8-12-9-17-5-6-18-12)7-13(10-1-2-10)11-3-4-11/h7,10-12H,1-6,8-9H2,(H,15,16)/t12-/m0/s1
InChIKeyWVWBCSBPSHLPCG-LBPRGKRZSA-N
XLogP1.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-5-methylnon-2-enamide
CID 123762524
N-(1,4-dioxan-2-ylmethyl)-3,5-dimethylnon-2-enamide
CID 123958722
3,3-dicyclopropyl-N-(1,4-dioxan-2-ylmethyl)prop-2-enamide
CID 71890103
3,3-dicyclopropyl-N-[[(2R)-1,4-dioxan-2-yl]methyl]prop-2-enamide
CID 97005252

Frequently Asked Questions

What is the IUPAC name of 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide?
The IUPAC name of 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide (CID 97005253) is 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide is O=C(C=C(C1CC1)C1CC1)NC[C@H]1COCCO1.
What is the InChIKey of 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide?
The InChIKey is WVWBCSBPSHLPCG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c16-14(15-8-12-9-17-5-6-18-12)7-13(10-1-2-10)11-3-4-11/h7,10-12H,1-6,8-9H2,(H,15,16)/t12-/m0/s1.
What are the key properties of 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide?
3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide has a molecular weight of 251.33 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dicyclopropyl-N-[[(2S)-1,4-dioxan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 97005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).