2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one

C17H19NO4 — CID 166874307

IUPAC2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one
SMILESNCC1(C(O)c2occc(=O)c2OCc2ccccc2)CC1
InChIInChI=1S/C17H19NO4/c18-11-17(7-8-17)16(20)15-14(13(19)6-9-21-15)22-10-12-4-2-1-3-5-12/h1-6,9,16,20H,7-8,10-11,18H2
InChIKeyKXRTVOPGBNUWGM-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.99
Rot. Bonds6

About 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one

2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one (PubChem CID 166874307) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one.

Molecular Properties

Compound Name2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one
PubChem CID166874307
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one
SMILESNCC1(C(O)c2occc(=O)c2OCc2ccccc2)CC1
InChIInChI=1S/C17H19NO4/c18-11-17(7-8-17)16(20)15-14(13(19)6-9-21-15)22-10-12-4-2-1-3-5-12/h1-6,9,16,20H,7-8,10-11,18H2
InChIKeyKXRTVOPGBNUWGM-UHFFFAOYSA-N
XLogP1.99
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one with MolForge

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Related Compounds

2-[hydroxy(thiophen-2-yl)methyl]-3-phenylmethoxypyran-4-one
CID 21474413
2-methyl-3-phenylmethoxypyran-4-one
CID 1490119
2-[1-[(2S)-2-amino-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one
CID 130406659
benzyl 2-hydroxy-2-(1-hydroxycyclopropyl)acetate
CID 130367556
N-[[3-(aminomethyl)-5,7-bis[[[1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carbonyl]amino]methyl]-1-adamantyl]methyl]-1-(2,3-dihydroxypropyl)-4-oxo-3-phenylmethoxypyridine-2-carboxamide
CID 25234889
[5-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]-4-[1-[carboxy-(4-oxo-3-phenylmethoxypyran-2-yl)amino]propyl]-4-nitroheptan-3-yl]-(4-oxo-3-phenylmethoxypyran-2-yl)carbamic acid
CID 90999372
2,6-bis(hydroxymethyl)-3-phenylmethoxypyran-4-one
CID 18428308
6-(difluoromethyl)-2-(hydroxymethyl)-3-phenylmethoxypyran-4-one
CID 145480651
CID 6334341
CID 6334341
4-phenylmethoxypyran-2-one
CID 16637546
2-phenylmethoxybenzene-1,3-diol
CID 15652625
10-phenylmethoxy-4-oxa-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-8,11-dione
CID 123782779

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one?
The IUPAC name of 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one (CID 166874307) is 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one.
What is the SMILES notation for 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one?
The canonical SMILES for 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one is NCC1(C(O)c2occc(=O)c2OCc2ccccc2)CC1.
What is the InChIKey of 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one?
The InChIKey is KXRTVOPGBNUWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c18-11-17(7-8-17)16(20)15-14(13(19)6-9-21-15)22-10-12-4-2-1-3-5-12/h1-6,9,16,20H,7-8,10-11,18H2.
What are the key properties of 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one?
2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one has a molecular weight of 301.34 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(aminomethyl)cyclopropyl]-hydroxymethyl]-3-phenylmethoxypyran-4-one is sourced from PubChem (CID 166874307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).