(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide

C15H20ClNO3 — CID 96550242

IUPAC(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1COCCO1)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10(2)14(11-5-3-4-6-12(11)16)17-15(18)13-9-19-7-8-20-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyDTQHJGMXTXVTSX-UONOGXRCSA-N
MW297.78 g/mol
LogP2.57
Rot. Bonds4

About (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide

(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide (PubChem CID 96550242) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide
PubChem CID96550242
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@@H]1COCCO1)c1ccccc1Cl
InChIInChI=1S/C15H20ClNO3/c1-10(2)14(11-5-3-4-6-12(11)16)17-15(18)13-9-19-7-8-20-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyDTQHJGMXTXVTSX-UONOGXRCSA-N
XLogP2.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-chlorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 136525993
N-[1-(2-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]-1,4-dioxane-2-carboxamide
CID 139008448
(2R)-N-[(2S)-1-(2-fluorophenoxy)propan-2-yl]-1,4-dioxane-2-carboxamide
CID 94198152
N-[2-methyl-1-(2-methylphenyl)propyl]morpholine-2-carboxamide
CID 119782789
N-phenyl-1,4-dioxane-2-carboxamide
CID 47176768
N-[(2R)-1-hydroxypropan-2-yl]-1,4-dioxane-2-carboxamide
CID 79028059
2-amino-N-[1-(2-chlorophenyl)-2-methylpropyl]acetamide;hydrochloride
CID 119327061
(2R)-N-[(S)-(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-dioxane-2-carboxamide
CID 97077207
1-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836525
1-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-[(2R)-2-hydroxypropyl]urea
CID 99836526
2-(1,4-dioxane-2-carbonylamino)benzoic acid
CID 43353060
N-[1-(2-chlorophenyl)-2-methylpropyl]-3-ethylsulfanylpropanamide
CID 86954292

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide (CID 96550242) is (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide is CC(C)[C@@H](NC(=O)[C@@H]1COCCO1)c1ccccc1Cl.
What is the InChIKey of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide?
The InChIKey is DTQHJGMXTXVTSX-UONOGXRCSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(2)14(11-5-3-4-6-12(11)16)17-15(18)13-9-19-7-8-20-13/h3-6,10,13-14H,7-9H2,1-2H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide?
(2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide has a molecular weight of 297.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2-chlorophenyl)-2-methylpropyl]-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 96550242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).