3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide

C15H20N2O5 — CID 54412017

IUPAC3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
SMILESCN(C)C(=O)C(Cc1ccccc1)NC(=O)C1OC1C(O)O
InChIInChI=1S/C15H20N2O5/c1-17(2)14(19)10(8-9-6-4-3-5-7-9)16-13(18)11-12(22-11)15(20)21/h3-7,10-12,15,20-21H,8H2,1-2H3,(H,16,18)
InChIKeyVUUOVIMWMLPTTC-UHFFFAOYSA-N
MW308.33 g/mol
LogP-1.12
Rot. Bonds6

About 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide

3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide (PubChem CID 54412017) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide.

Molecular Properties

Compound Name3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
PubChem CID54412017
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Name3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
SMILESCN(C)C(=O)C(Cc1ccccc1)NC(=O)C1OC1C(O)O
InChIInChI=1S/C15H20N2O5/c1-17(2)14(19)10(8-9-6-4-3-5-7-9)16-13(18)11-12(22-11)15(20)21/h3-7,10-12,15,20-21H,8H2,1-2H3,(H,16,18)
InChIKeyVUUOVIMWMLPTTC-UHFFFAOYSA-N
XLogP-1.12
TPSA102.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide
CID 89347210
(3S)-2-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-N-(2-pyridin-2-ylethyl)oxirane-2,3-dicarboxamide
CID 59094111
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-3-carboxamide
CID 119780846
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
tert-butyl N-[[2-[[(2S,3S)-3-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]phenyl]methyl]carbamate
CID 15487475
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-4-(methylamino)butanamide
CID 119780816
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
2-hydroxy-N,N-dimethyl-3-phenylpropanamide
CID 18771503
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816610
9H-fluoren-9-ylmethyl N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 163290440
(2S)-2-acetamido-2-cyclopropyl-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 11810108
2-[[2-(1-methoxycyclobutyl)acetyl]amino]-N,N-dimethyl-3-phenylpropanamide
CID 119047530

Frequently Asked Questions

What is the IUPAC name of 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide?
The IUPAC name of 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide (CID 54412017) is 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide.
What is the SMILES notation for 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide?
The canonical SMILES for 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide is CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1OC1C(O)O.
What is the InChIKey of 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide?
The InChIKey is VUUOVIMWMLPTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-17(2)14(19)10(8-9-6-4-3-5-7-9)16-13(18)11-12(22-11)15(20)21/h3-7,10-12,15,20-21H,8H2,1-2H3,(H,16,18).
What are the key properties of 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide?
3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide has a molecular weight of 308.33 g/mol, XLogP of -1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dihydroxymethyl)-N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]oxirane-2-carboxamide is sourced from PubChem (CID 54412017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).