(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide

C16H22ClNO3 — CID 95971465

IUPAC(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H22ClNO3/c1-11(13-4-6-14(17)7-5-13)12(2)18(3)16(19)15-10-20-8-9-21-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyGUPQIIZJHHPVCO-HUBLWGQQSA-N
MW311.81 g/mol
LogP2.71
Rot. Bonds4

About (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide

(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide (PubChem CID 95971465) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide
PubChem CID95971465
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide
SMILESC[C@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)[C@@H]1COCCO1
InChIInChI=1S/C16H22ClNO3/c1-11(13-4-6-14(17)7-5-13)12(2)18(3)16(19)15-10-20-8-9-21-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15-/m0/s1
InChIKeyGUPQIIZJHHPVCO-HUBLWGQQSA-N
XLogP2.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide?
The IUPAC name of (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide (CID 95971465) is (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide is C[C@H](c1ccc(Cl)cc1)[C@H](C)N(C)C(=O)[C@@H]1COCCO1.
What is the InChIKey of (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide?
The InChIKey is GUPQIIZJHHPVCO-HUBLWGQQSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(13-4-6-14(17)7-5-13)12(2)18(3)16(19)15-10-20-8-9-21-15/h4-7,11-12,15H,8-10H2,1-3H3/t11-,12-,15-/m0/s1.
What are the key properties of (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide?
(2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,3R)-3-(4-chlorophenyl)butan-2-yl]-N-methyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 95971465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).