1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid

C19H23NO5 — CID 155956653

IUPAC1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid
SMILESO=C(Cc1ccccc1)NCC12CC(C(=O)O)(C1)C1(CCOCC1)O2
InChIInChI=1S/C19H23NO5/c21-15(10-14-4-2-1-3-5-14)20-13-17-11-18(12-17,16(22)23)19(25-17)6-8-24-9-7-19/h1-5H,6-13H2,(H,20,21)(H,22,23)
InChIKeyRMASWYMZNRTEQT-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.53
Rot. Bonds5

About 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid

1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid (PubChem CID 155956653) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid
PubChem CID155956653
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Name1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid
SMILESO=C(Cc1ccccc1)NCC12CC(C(=O)O)(C1)C1(CCOCC1)O2
InChIInChI=1S/C19H23NO5/c21-15(10-14-4-2-1-3-5-14)20-13-17-11-18(12-17,16(22)23)19(25-17)6-8-24-9-7-19/h1-5H,6-13H2,(H,20,21)(H,22,23)
InChIKeyRMASWYMZNRTEQT-UHFFFAOYSA-N
XLogP1.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid with MolForge

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylacetamide
CID 79038917
N-[[4-(aminomethyl)oxan-4-yl]methyl]-2-phenylacetamide
CID 18614335
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
N-[4-(bromomethyl)oxan-4-yl]-2-phenylacetamide
CID 106300936
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-2-phenylacetamide
CID 65119076
2-(3-chlorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]acetamide
CID 79039515
2-(3-fluorophenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 110739567
1-benzyl-3-[(4-methyloxan-4-yl)methyl]urea
CID 103742697
N-[[4-(3-methylphenyl)oxan-4-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 100517750

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid?
The IUPAC name of 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid (CID 155956653) is 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid.
What is the SMILES notation for 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid?
The canonical SMILES for 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid is O=C(Cc1ccccc1)NCC12CC(C(=O)O)(C1)C1(CCOCC1)O2.
What is the InChIKey of 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid?
The InChIKey is RMASWYMZNRTEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c21-15(10-14-4-2-1-3-5-14)20-13-17-11-18(12-17,16(22)23)19(25-17)6-8-24-9-7-19/h1-5H,6-13H2,(H,20,21)(H,22,23).
What are the key properties of 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid?
1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid has a molecular weight of 345.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-phenylacetyl)amino]methyl]spiro[2-oxabicyclo[2.1.1]hexane-3,4'-oxane]-4-carboxylic acid is sourced from PubChem (CID 155956653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).