N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide

C12H21NO3 — CID 11264648

IUPACN-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@H](NC(C)=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C12H21NO3/c1-6-7-10(13-9(3)14)11-8(2)15-12(4,5)16-11/h6,8,10-11H,1,7H2,2-5H3,(H,13,14)/t8-,10-,11+/m0/s1
InChIKeyXJFJNYQKMDFJLD-INTQDDNPSA-N
MW227.30 g/mol
LogP1.61
Rot. Bonds4

About N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide

N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (PubChem CID 11264648) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
PubChem CID11264648
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC NameN-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide
SMILESC=CC[C@H](NC(C)=O)[C@@H]1OC(C)(C)O[C@H]1C
InChIInChI=1S/C12H21NO3/c1-6-7-10(13-9(3)14)11-8(2)15-12(4,5)16-11/h6,8,10-11H,1,7H2,2-5H3,(H,13,14)/t8-,10-,11+/m0/s1
InChIKeyXJFJNYQKMDFJLD-INTQDDNPSA-N
XLogP1.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The IUPAC name of N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide (CID 11264648) is N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The canonical SMILES for N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is C=CC[C@H](NC(C)=O)[C@@H]1OC(C)(C)O[C@H]1C.
What is the InChIKey of N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
The InChIKey is XJFJNYQKMDFJLD-INTQDDNPSA-N. The full InChI is InChI=1S/C12H21NO3/c1-6-7-10(13-9(3)14)11-8(2)15-12(4,5)16-11/h6,8,10-11H,1,7H2,2-5H3,(H,13,14)/t8-,10-,11+/m0/s1.
What are the key properties of N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide?
N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide has a molecular weight of 227.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-3-enyl]acetamide is sourced from PubChem (CID 11264648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).