N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide

C14H17NO4 — CID 154880267

IUPACN-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide
SMILESCC1(c2cccc(CNC(=O)C3CO3)c2)OCCO1
InChIInChI=1S/C14H17NO4/c1-14(18-5-6-19-14)11-4-2-3-10(7-11)8-15-13(16)12-9-17-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPCMAVASMIIFQEP-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.92
Rot. Bonds4

About N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide

N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide (PubChem CID 154880267) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide
PubChem CID154880267
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC NameN-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide
SMILESCC1(c2cccc(CNC(=O)C3CO3)c2)OCCO1
InChIInChI=1S/C14H17NO4/c1-14(18-5-6-19-14)11-4-2-3-10(7-11)8-15-13(16)12-9-17-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPCMAVASMIIFQEP-UHFFFAOYSA-N
XLogP0.92
TPSA60.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 62797794
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
N-[[3-(hydroxymethyl)phenyl]methyl]oxolane-2-carboxamide
CID 63311174
N-[(3-chlorophenyl)methyl]oxolane-2-carboxamide
CID 2971265
N-[[3-(2-methyl-1,3-thiazol-4-yl)phenyl]methyl]-1,4-dioxane-2-carboxamide
CID 126842029
N-[(3-aminophenyl)methyl]-2-ethyloxolane-3-carboxamide
CID 114105082
N-[[3-(chloromethyl)phenyl]methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 114302411
N-[[3-(hydroxymethyl)phenyl]methyl]-2-methyloxolane-3-carboxamide
CID 79759928
N-[[3-(3-methylphenyl)phenyl]methyl]morpholine-2-carboxamide
CID 119767529
N-[(3-bromophenyl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119705770
(2S)-N-(pyridin-3-ylmethyl)-1,4-dioxane-2-carboxamide
CID 39890239
N-[(3-methylphenyl)methyl]oxane-4-carboxamide
CID 30797255

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide?
The IUPAC name of N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide (CID 154880267) is N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide.
What is the SMILES notation for N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide?
The canonical SMILES for N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide is CC1(c2cccc(CNC(=O)C3CO3)c2)OCCO1.
What is the InChIKey of N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide?
The InChIKey is PCMAVASMIIFQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(18-5-6-19-14)11-4-2-3-10(7-11)8-15-13(16)12-9-17-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide?
N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide has a molecular weight of 263.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]oxirane-2-carboxamide is sourced from PubChem (CID 154880267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).