N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide

C11H17NO4 — CID 146104750

IUPACN-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H17NO4/c1-4-5-10(14)12-6-8(13)9-7-15-11(2,3)16-9/h8-9,13H,6-7H2,1-3H3,(H,12,14)/t8?,9-/m1/s1
InChIKeyPBVAUPLCWOZSMB-YGPZHTELSA-N
MW227.26 g/mol
LogP-0.36
Rot. Bonds3

About N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide

N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide (PubChem CID 146104750) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide.

Molecular Properties

Compound NameN-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide
PubChem CID146104750
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC NameN-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide
SMILESCC#CC(=O)NCC(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H17NO4/c1-4-5-10(14)12-6-8(13)9-7-15-11(2,3)16-9/h8-9,13H,6-7H2,1-3H3,(H,12,14)/t8?,9-/m1/s1
InChIKeyPBVAUPLCWOZSMB-YGPZHTELSA-N
XLogP-0.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide?
The IUPAC name of N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide (CID 146104750) is N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide.
What is the SMILES notation for N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide?
The canonical SMILES for N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide is CC#CC(=O)NCC(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide?
The InChIKey is PBVAUPLCWOZSMB-YGPZHTELSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-5-10(14)12-6-8(13)9-7-15-11(2,3)16-9/h8-9,13H,6-7H2,1-3H3,(H,12,14)/t8?,9-/m1/s1.
What are the key properties of N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide?
N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide has a molecular weight of 227.26 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]but-2-ynamide is sourced from PubChem (CID 146104750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).